N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 621462
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-10-13(2)22(4)20(24)18(12)19(23)21-14(3)15-6-7-16-17(11-15)26-9-5-8-25-16/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,21,23)
• InChIKey: RVDHHIKDHRXOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4040887
• LogD (pH = 7.4): 1.4040887
• Log P: 1.4040889
• 摩尔折射率: 100.6905 cm^3
• 极化性: 37.946167 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3