N-[1-(3,5-difluorophenyl)cyclopropyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 697787
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NC1(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H18F2N2O2/c1-24-17-11-16(26-2)4-3-12(17)7-18(24)19(25)23-20(5-6-20)13-8-14(21)10-15(22)9-13/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)
• InChIKey: YDDRRWDFRBLWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5315404
• LogD (pH = 7.4): 3.53154
• Log P: 3.5315404
• 摩尔折射率: 94.5032 cm^3
• 极化性: 36.357773 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: 2.85
• LOG S: -4.23
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4