N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 685826
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H24N2O3/c1-13-10-14(2)22-20(24-3)17(13)12-21-19(23)16-8-9-25-18-7-5-4-6-15(18)11-16/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: VOHQMMUUSLIXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.175457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9459252
• LogD (pH = 7.4): 2.9721124
• Log P: 2.972457
• 摩尔折射率: 96.8567 cm^3
• 极化性: 37.274082 Å^3
• 极化表面积: 60.45 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: 3.14
• LOG S: -4.36
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4