1-[3-(4-methylphenyl)propanoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 519223
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN(C(=O)CCc2ccc(cc2)C)CC1)CCN1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC(=O)N(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-18-4-6-19(7-5-18)8-9-20(25)23-13-10-21(26)24(17-16-23)15-14-22-11-2-3-12-22/h4-7H,2-3,8-17H2,1H3
• InChIKey: TWOSXBSIXMCSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenyl)propanoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4-methylphenyl)propanoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[3-(4-methylphenyl)propanoyl]-4-[2-(1-pyrrolidinyl)ethyl]-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): -1.1160517
• LogD (pH = 7.4): 0.62103254
• Log P: 1.8177162
• 摩尔折射率: 104.6141 cm^3
• 极化性: 40.359406 Å^3
• 极化表面积: 43.86 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: 2.6
• LOG S: -1.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6