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

• ChemBase编号: 824566
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(NCc1c(nccc1)OCC)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-2-23-19-16(7-5-10-20-19)13-21-18(22)15-9-11-24-17-8-4-3-6-14(17)12-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,21,22)
• InChIKey: LPWDMWYTQRDFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.683862
• LogD (pH = 7.4): 2.6844656
• Log P: 2.6844733
• 摩尔折射率: 91.9726 cm^3
• 极化性: 35.586895 Å^3
• 极化表面积: 60.45 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: 2.75
• LOG S: -3.93
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5