6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 466817
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C27H30N2O5/c1-33-20-6-4-5-19(11-20)13-28-14-21(34-17-18-9-10-18)15-29(16-26(28)31)27(32)24-12-25(30)23-8-3-2-7-22(23)24/h2-8,11,18,21,24H,9-10,12-17H2,1H3
• InChIKey: KCWSUDJCRYVZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(3-oxo-1,2-dihydroindene-1-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.308272
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0067487
• LogD (pH = 7.4): 2.0067484
• Log P: 2.0067487
• 摩尔折射率: 127.0439 cm^3
• 极化性: 49.203117 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.94
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6