2,6-difluoro-4-methoxy-N-methyl-N-(quinolin-6-ylmethyl)benzamide

• ChemBase编号: 699940
• 分子式: C19H16F2N2O2
• 平均质量: 342.3393464
• 单一同位素质量: 342.1179842
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H16F2N2O2/c1-23(11-12-5-6-17-13(8-12)4-3-7-22-17)19(24)18-15(20)9-14(25-2)10-16(18)21/h3-10H,11H2,1-2H3
• InChIKey: SIZWLCYFAKBDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-methyl-N-(quinolin-6-ylmethyl)benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-methyl-N-(quinolin-6-ylmethyl)benzamide
• 别名: 2,6-difluoro-4-methoxy-N-methyl-N-(quinolin-6-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.24477
• LogD (pH = 7.4): 3.2806199
• Log P: 3.2810986
• 摩尔折射率: 90.3597 cm^3
• 极化性: 34.886868 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4