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

• ChemBase编号: 476977
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1Cc2c(OCC1)cccc2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCOc3c(C2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-23-18(26)14-7-9-27-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)
• InChIKey: WVPKHSBJHMLLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2785177
• LogD (pH = 7.4): 3.2785354
• Log P: 3.2785358
• 摩尔折射率: 93.6718 cm^3
• 极化性: 35.053577 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5