2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 660017
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: c1(C(=O)NCC(F)(F)F)c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c1-11-13(15(23)22-10-16(17,18)19)6-4-7-14(11)21-9-12-5-2-3-8-20-12/h2-8,21H,9-10H2,1H3,(H,22,23)
• InChIKey: YVVHOBORFSHTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.321401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5613089
• LogD (pH = 7.4): 2.5769274
• Log P: 2.5771306
• 摩尔折射率: 82.6517 cm^3
• 极化性: 29.546349 Å^3
• 极化表面积: 54.02 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: 2.1
• LOG S: -2.06
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5