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

• ChemBase编号: 668822
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)NCc1occc1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H27N5O4/c1-3-16(2)30-14-18(23(31)19(15-30)25(33)27-13-17-7-6-12-34-17)24(32)26-11-10-22-28-20-8-4-5-9-21(20)29-22/h4-9,12,14-16H,3,10-11,13H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: NQJQWXUIXBWDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(butan-2-yl)-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N5-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-sec-butyl-N'-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.775184
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8395817
• LogD (pH = 7.4): 2.0624413
• Log P: 2.0662882
• 摩尔折射率: 126.7419 cm^3
• 极化性: 49.299927 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -7.21
• 极化表面积: 122.02 Å^2
• 可自由旋转的化学键: 8