N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 644006
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COCc1c(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C29H28N4O3/c1-19-16-26(34)28(29(35)30-15-14-27-31-23-12-5-6-13-24(23)32-27)25(18-36-2)33(19)17-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: UYIIHDOADIUMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.805671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.469292
• LogD (pH = 7.4): 3.6921527
• Log P: 3.6959984
• 摩尔折射率: 142.2497 cm^3
• 极化性: 55.779045 Å^3
• 极化表面积: 87.32 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: 2.34
• LOG S: -7.53
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7