6-[(3,5-dimethoxyphenyl)methoxy]-4-(1-methyl-1H-indole-2-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 667233
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(C(C)C)C(=O)CN(C2)C(=O)c2cc3c(n2C)cccc3)cc(c1)OC
• InChI: InChI=1S/C27H33N3O5/c1-18(2)30-15-23(35-17-19-10-21(33-4)13-22(11-19)34-5)14-29(16-26(30)31)27(32)25-12-20-8-6-7-9-24(20)28(25)3/h6-13,18,23H,14-17H2,1-5H3
• InChIKey: RCISJVGEBGTDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-(1-methyl-1H-indole-2-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(1-methylindole-2-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[(1-methyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.405884
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6558504
• LogD (pH = 7.4): 2.6558504
• Log P: 2.6558504
• Molar Refractivity: 133.9418 cm^3
• Polarizability: 52.500626 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.96
• LOG S: -4.43
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4