N-[1-(3-chlorophenyl)cyclopropyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 676414
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1(CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O2/c1-23-17-7-6-16(25-2)10-13(17)11-18(23)19(24)22-20(8-9-20)14-4-3-5-15(21)12-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)
• InChIKey: LTQHPLXCBOZXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[1-(3-chlorophenyl)cyclopropyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.110271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.850181
• LogD (pH = 7.4): 3.850181
• Log P: 3.850181
• 摩尔折射率: 98.8752 cm^3
• 极化性: 38.89405 Å^3
• 极化表面积: 43.26 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: 1
• Log P: 3.31
• LOG S: -4.61
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4