4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 356460
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c2nc([nH]c2ccc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)19-13-25(11-5-10-24(19)12-16-8-9-16)21(26)17-6-4-7-18-20(17)23-15(3)22-18/h4,6-7,14,16,19H,5,8-13H2,1-3H3,(H,22,23)
• InChIKey: CFRYFHIARRDLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.513648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89159954
• LogD (pH = 7.4): 0.5253451
• Log P: 2.555728
• 摩尔折射率: 104.5529 cm^3
• 极化性: 41.43049 Å^3
• 极化表面积: 52.23 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: 2.35
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4