6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 857457
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-2-16-10-15(11-18(22)21-16)19(23)20-12-13-7-8-24-17-6-4-3-5-14(17)9-13/h3-6,10-11,13H,2,7-9,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FDTWNVAMDZOTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7847136
• LogD (pH = 7.4): 1.7846045
• Log P: 1.784716
• 摩尔折射率: 94.2783 cm^3
• 极化性: 35.42078 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.9380455
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2