N-cyclopropyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 405912
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)NC1CC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N4O/c1-3-11-26-20-10-7-17(21(27)24-18-8-9-18)13-19(20)25-22(26)23-14-16-6-4-5-15(2)12-16/h4-7,10,12-13,18H,3,8-9,11,14H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: XYMBMJGWYKIUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopropyl-2-[(3-methylbenzyl)amino]-1-propyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.765038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7507029
• LogD (pH = 7.4): 4.2823324
• Log P: 4.297314
• 摩尔折射率: 109.645 cm^3
• 极化性: 42.070724 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.82
• LOG S: -6.04
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7