4-benzyl-3-ethyl-1-(2-methoxy-5-methylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 600613
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(c1c(ccc(c1)C)OC)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-4-19-16-24(23(27)20-14-17(2)10-11-21(20)28-3)13-12-22(26)25(19)15-18-8-6-5-7-9-18/h5-11,14,19H,4,12-13,15-16H2,1-3H3
• InChIKey: HPVIUZBSORAVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(2-methoxy-5-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-methoxy-5-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(2-methoxy-5-methylbenzoyl)-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): 3.4744394
• LogD (pH = 7.4): 3.4744396
• Log P: 3.4744396
• 摩尔折射率: 110.4202 cm^3
• 极化性: 42.246128 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5