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

• ChemBase编号: 716855
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H24N2O2/c1-3-15-8-9-18(21-13-15)14-22(2)20(23)17-10-11-24-19-7-5-4-6-16(19)12-17/h4-9,13,17H,3,10-12,14H2,1-2H3
• InChIKey: BSUBEWVJCWEGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1051505
• LogD (pH = 7.4): 3.1533635
• Log P: 3.154017
• 摩尔折射率: 94.464 cm^3
• 极化性: 36.67402 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4