4-(cyclopropylmethyl)-1-(4-phenylbutanoyl)-1,4-diazepan-5-one

• ChemBase编号: 785472
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCN(C(=O)CCCc2ccccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CC1CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N2O2/c22-18(8-4-7-16-5-2-1-3-6-16)20-12-11-19(23)21(14-13-20)15-17-9-10-17/h1-3,5-6,17H,4,7-15H2
• InChIKey: PGPYPRWNQJGXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-phenylbutanoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(4-phenylbutanoyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(4-phenylbutanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1049986
• LogD (pH = 7.4): 2.1049988
• Log P: 2.1049988
• 摩尔折射率: 90.5558 cm^3
• 极化性: 35.22608 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6