N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 326702
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)15-8-6-14(7-9-15)18(25)24(13-17-5-3-11-26-17)12-16-4-1-2-10-23-16/h1-2,4,6-10,17H,3,5,11-13H2
• InChIKey: VPKOGKGKMNUBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1382763
• LogD (pH = 7.4): 3.155721
• Log P: 3.1559484
• 摩尔折射率: 91.0917 cm^3
• 极化性: 33.939472 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5