1-cyclohexyl-N3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 346700
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCC1COc2c(O1)cccc2)C1CCCCC1
• InChI: InChI=1S/C23H27N3O5/c1-24-22(28)17-12-26(15-7-3-2-4-8-15)13-18(21(17)27)23(29)25-11-16-14-30-19-9-5-6-10-20(19)31-16/h5-6,9-10,12-13,15-16H,2-4,7-8,11,14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: XNVYOLAMMADQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.728354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8386433
• LogD (pH = 7.4): 1.8386437
• Log P: 1.8386437
• 摩尔折射率: 114.2283 cm^3
• 极化性: 43.986023 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 1.28
• LOG S: -6.28
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5