N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 497646
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1c3c(CC1)cccc3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-16-7-6-15(12-17(16)22-13)19(24)20-9-11-23-10-8-14-4-2-3-5-18(14)23/h2-7,12H,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CJXRRLLTDVTWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1095905
• LogD (pH = 7.4): 2.4010937
• Log P: 2.4065382
• 摩尔折射率: 95.2115 cm^3
• 极化性: 36.545734 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4