N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-indole-5-carboxamide

• ChemBase ID: 621683
• Molecular Formular: C28H32ClN3O4
• Molecular Mass: 510.02438
• Monoisotopic Mass: 509.2081342
• SMILES: N(C(=O)c1cc2c(c([nH]c2cc1)C)C)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H32ClN3O4/c1-17(29)16-36-26-13-20(8-11-25(26)35-4)15-32(24-7-5-6-12-30-27(24)33)28(34)21-9-10-23-22(14-21)18(2)19(3)31-23/h8-11,13-14,24,31H,1,5-7,12,15-16H2,2-4H3,(H,30,33)/t24-/m0/s1
• InChIKey: DBTNRZBVHIREBJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-indole-5-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-2,3-dimethyl-N-[(3S)-2-oxo-3-azepanyl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4171658
• LogD (pH = 7.4): 4.4171653
• Log P: 4.4171658
• Molar Refractivity: 142.3159 cm^3
• Polarizability: 55.155396 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.41
• LOG S: -6.69
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7