N5-cycloheptyl-1-cyclopropyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 525927
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CC(c1ccccc1)O
• InChI: InChI=1S/C26H33N3O4/c1-28(17-23(30)18-9-5-4-6-10-18)26(33)22-16-29(20-13-14-20)15-21(24(22)31)25(32)27-19-11-7-2-3-8-12-19/h4-6,9-10,15-16,19-20,23,30H,2-3,7-8,11-14,17H2,1H3,(H,27,32)
• InChIKey: GMIMDKFEPHWHQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.69197
• LogD (pH = 7.4): 2.6919706
• Log P: 2.6919706
• 摩尔折射率: 126.7957 cm^3
• 极化性: 48.738922 Å^3
• 极化表面积: 89.95 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: 1.24
• LOG S: -6.32
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7