N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 339700
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)CCc1cnccc1)cc(cc2F)F
• Canonical SMILES: O=C(CCc1cccnc1)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C19H19F2N3O/c1-12-15(16-9-14(20)10-17(21)19(16)24-12)6-8-23-18(25)5-4-13-3-2-7-22-11-13/h2-3,7,9-11,24H,4-6,8H2,1H3,(H,23,25)
• InChIKey: FQRVTMORVDOZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.250574
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7595735
• LogD (pH = 7.4): 2.850163
• Log P: 2.8514853
• 摩尔折射率: 92.5652 cm^3
• 极化性: 35.71954 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.42
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6