N-[4-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutyl]acetamide

• ChemBase编号: 461420
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCN(C(=O)CCCNC(=O)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCNC(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-3-18-15-22(19(25)10-7-12-21-16(2)24)13-11-20(26)23(18)14-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,21,24)
• InChIKey: VIRGWCKEEYGWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutyl]acetamide
• IUPAC传统名: N-[4-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutyl]acetamide
• 别名: N-[4-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.68490565
• Log P: 0.68490565
• 摩尔折射率: 100.5032 cm^3
• 极化性: 39.010532 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.86314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68490535

Provided by Chembridge

• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1