N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 350230
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1Cc2c(OC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2COc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-10-6-14(17(18,19)20)23-15(22-10)8-21-16(24)12-7-11-4-2-3-5-13(11)25-9-12/h2-6,12H,7-9H2,1H3,(H,21,24)
• InChIKey: QHMVGMQFELJHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.308409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8134482
• LogD (pH = 7.4): 2.8134067
• Log P: 2.8134558
• 摩尔折射率: 84.2174 cm^3
• 极化性: 31.420626 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4