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

• ChemBase编号: 591124
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1cc(=O)c(c(n1CC1COc2c(O1)cccc2)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H23N3O4/c1-15-11-19(27)22(23(28)25-12-17-7-9-24-10-8-17)16(2)26(15)13-18-14-29-20-5-3-4-6-21(20)30-18/h3-11,18H,12-14H2,1-2H3,(H,25,28)
• InChIKey: PADOKPDXMFBOGC-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-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.543181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8366585
• LogD (pH = 7.4): 1.9447217
• Log P: 1.9463427
• 摩尔折射率: 114.5148 cm^3
• 极化性: 42.95848 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.29
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5