N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 351363
• Molecular Formular: C27H31ClN4O5
• Molecular Mass: 527.01184
• Monoisotopic Mass: 526.19829779
• SMILES: N(C(=O)c1cc(N2C(=O)NCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cccc(c1)N1CCNC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H31ClN4O5/c1-18(28)17-37-24-14-19(9-10-23(24)36-2)16-32(22-8-3-4-11-29-25(22)33)26(34)20-6-5-7-21(15-20)31-13-12-30-27(31)35/h5-7,9-10,14-15,22H,1,3-4,8,11-13,16-17H2,2H3,(H,29,33)(H,30,35)/t22-/m0/s1
• InChIKey: HCSWRWXKQNJVRR-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.425803
• LogD (pH = 7.4): 2.4258025
• Log P: 2.425803
• Molar Refractivity: 140.6218 cm^3
• Polarizability: 53.61766 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 13.300812
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.26
• LOG S: -5.95
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5