N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 592520
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1Cc2c(OCC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2CCOc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-11-8-15(18(19,20)21)24-16(23-11)10-22-17(25)13-6-7-26-14-5-3-2-4-12(14)9-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,25)
• InChIKey: QIWXDXPNSIAGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4569235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0877478
• LogD (pH = 7.4): 3.0877204
• Log P: 3.0877554
• 摩尔折射率: 88.9724 cm^3
• 极化性: 33.235336 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: 2.63
• LOG S: -4.11
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4