N3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexyl-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 864676
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1nc2c([nH]1)cccc2)C)C1CCCCC1
• InChI: InChI=1S/C23H27N5O3/c1-14(21-26-18-10-6-7-11-19(18)27-21)25-23(31)17-13-28(15-8-4-3-5-9-15)12-16(20(17)29)22(30)24-2/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: CTAVGDVLYCXICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexyl-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclohexyl-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.388931
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.007132
• LogD (pH = 7.4): 2.115063
• Log P: 2.1166852
• 摩尔折射率: 116.8557 cm^3
• 极化性: 45.792377 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -6.99
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5