N-(3-aminopropyl)-1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 469333
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCCN)CC1CC1
• Canonical SMILES: NCCCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c22-11-4-12-23-20(26)16-9-10-18-19(13-16)24(14-15-7-8-15)21(27)25(18)17-5-2-1-3-6-17/h9-10,13,15,17H,1-8,11-12,14,22H2,(H,23,26)
• InChIKey: SOAVGFIRRWWPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-aminopropyl)-1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3-aminopropyl)-1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-aminopropyl)-1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.501439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8559869
• LogD (pH = 7.4): -0.13189411
• Log P: 2.1525483
• 摩尔折射率: 105.9731 cm^3
• 极化性: 40.60026 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.09
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7