1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 857385
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)NCCc1ccccn1
• InChI: InChI=1S/C24H25N3O4/c1-16-13-20(28)23(24(29)26-12-10-18-7-5-6-11-25-18)17(2)27(16)14-19-15-30-21-8-3-4-9-22(21)31-19/h3-9,11,13,19H,10,12,14-15H2,1-2H3,(H,26,29)
• InChIKey: JQFYYPOIAHVIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.770204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2208304
• LogD (pH = 7.4): 2.2642426
• Log P: 2.2648273
• 摩尔折射率: 118.692 cm^3
• 极化性: 44.800022 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.43
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6