N-[(4-chlorophenyl)methyl]-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 386669
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(CN(C(=O)NCc2ccc(Cl)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-14(2)18-13-23(10-9-19(25)24(18)12-16-3-4-16)20(26)22-11-15-5-7-17(21)8-6-15/h5-8,14,16,18H,3-4,9-13H2,1-2H3,(H,22,26)
• InChIKey: LMOORPCWFIFRSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9042397
• LogD (pH = 7.4): 2.9042401
• Log P: 2.9042404
• 摩尔折射率: 103.0371 cm^3
• 极化性: 40.07908 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5