N3-benzyl-1-cyclohexyl-N5-cyclopropyl-N3-(2-hydroxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 484584
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c29-14-13-27(15-18-7-3-1-4-8-18)25(32)22-17-28(20-9-5-2-6-10-20)16-21(23(22)30)24(31)26-19-11-12-19/h1,3-4,7-8,16-17,19-20,29H,2,5-6,9-15H2,(H,26,31)
• InChIKey: RHOLGFOSWNDMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1876345
• LogD (pH = 7.4): 2.187635
• Log P: 2.187635
• 摩尔折射率: 122.5245 cm^3
• 极化性: 46.90249 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -5.89
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 8