1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 790385
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCO1)C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-15(2)11-23-21(27)18-13-25(16-7-4-3-5-8-16)14-19(20(18)26)22(28)24-12-17-9-6-10-29-17/h13-17H,3-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: KRAIEXOESFUHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-isobutyl-4-oxo-N'-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.994095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.126915
• LogD (pH = 7.4): 2.1269155
• Log P: 2.1269155
• 摩尔折射率: 111.5106 cm^3
• 极化性: 42.922386 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.06
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6