N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 548118
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-22-9-8-20-18(22)17(12-4-5-12)21-19(24)16-11-13-10-14(25-3)6-7-15(13)23(16)2/h6-12,17H,4-5H2,1-3H3,(H,21,24)
• InChIKey: OHKLJESKVUVWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.978876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5212582
• LogD (pH = 7.4): 2.012849
• Log P: 2.0277092
• 摩尔折射率: 95.8354 cm^3
• 极化性: 37.450207 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5