4-(cyclopropylmethyl)-N-(4-methylphenyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 780995
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(CN(C(=O)Nc2ccc(cc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)18-13-22(11-10-19(24)23(18)12-16-6-7-16)20(25)21-17-8-4-15(3)5-9-17/h4-5,8-9,14,16,18H,6-7,10-13H2,1-3H3,(H,21,25)
• InChIKey: FULAYGTYVYLZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-(4-methylphenyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-N-(4-methylphenyl)-5-oxo-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-N-(4-methylphenyl)-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.783831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1067116
• LogD (pH = 7.4): 3.106712
• Log P: 3.1067123
• 摩尔折射率: 100.2193 cm^3
• 极化性: 38.114906 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4