2,3,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 542470
• 分子式: C18H13F3N2O
• 平均质量: 330.3038296
• 单一同位素质量: 330.09799771
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(c(c(cc1)F)F)F
• Canonical SMILES: CN(C(=O)c1ccc(c(c1F)F)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H13F3N2O/c1-23(18(24)13-7-8-14(19)17(21)16(13)20)10-11-4-2-6-15-12(11)5-3-9-22-15/h2-9H,10H2,1H3
• InChIKey: ILVPPQLCZDPZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 2,3,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 2,3,4-trifluoro-N-methyl-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5633883
• LogD (pH = 7.4): 3.581239
• Log P: 3.581472
• 摩尔折射率: 84.1129 cm^3
• 极化性: 32.057793 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3