1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 756349
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN(C(=O)CCC2CCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)CCC1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-9-6-18(7-10-19)16-23-15-14-22(13-12-21(23)25)20(24)11-8-17-4-2-3-5-17/h6-7,9-10,17H,2-5,8,11-16H2,1H3
• InChIKey: RJRFIJOALDRXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-cyclopentylpropanoyl)-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4698496
• LogD (pH = 7.4): 2.46985
• Log P: 2.46985
• 摩尔折射率: 101.543 cm^3
• 极化性: 39.584156 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5