4-benzyl-3-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 335929
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCN(CC1CC)CCN1C(=O)CCC1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCN2CCCC2=O)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-2-18-16-21(13-14-22-11-6-9-19(22)24)12-10-20(25)23(18)15-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: PXDWDIRLWSTJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.03

JChem

• 摩尔折射率: 99.1597 cm^3
• 极化性: 38.592697 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75094444
• LogD (pH = 7.4): 0.9760251
• Log P: 1.5101625