4-(cyclopropylmethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 475321
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(CN(C(=O)c2c3nc([nH]c3ccc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)18-12-24(10-9-19(26)25(18)11-15-7-8-15)21(27)16-5-4-6-17-20(16)23-14(3)22-17/h4-6,13,15,18H,7-12H2,1-3H3,(H,22,23)
• InChIKey: XXPVUKUZXZULAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.508408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7545083
• LogD (pH = 7.4): 1.9459127
• Log P: 1.9490893
• 摩尔折射率: 104.068 cm^3
• 极化性: 41.09372 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4