3-(3,4-difluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 480373
• 分子式: C20H18F2N2O
• 平均质量: 340.3665264
• 单一同位素质量: 340.13871965
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)CCc1cc(c(cc1)F)F
• Canonical SMILES: CN(C(=O)CCc1ccc(c(c1)F)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H18F2N2O/c1-24(13-15-4-2-6-19-16(15)5-3-11-23-19)20(25)10-8-14-7-9-17(21)18(22)12-14/h2-7,9,11-12H,8,10,13H2,1H3
• InChIKey: PTRMNVLAZFMCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(3,4-difluorophenyl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8454187
• LogD (pH = 7.4): 3.863271
• Log P: 3.863504
• 摩尔折射率: 92.5489 cm^3
• 极化性: 36.242645 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5