N-[2-ethyl-1-methyl-5-(2-methylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide

• ChemBase编号: 353214
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(n(c2c1cc(C(=O)N1C(C)CCCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N1CCCCC1C
• InChI: InChI=1S/C25H30N4O3/c1-5-22-26-19-14-17(25(31)29-13-9-8-10-16(29)2)15-20(23(19)28(22)3)27-24(30)18-11-6-7-12-21(18)32-4/h6-7,11-12,14-16H,5,8-10,13H2,1-4H3,(H,27,30)
• InChIKey: GHLFKVKEWNZMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-1-methyl-5-(2-methylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide
• IUPAC传统名: N-[2-ethyl-3-methyl-6-(2-methylpiperidine-1-carbonyl)-1,3-benzodiazol-4-yl]-2-methoxybenzamide
• 别名: N-{2-ethyl-1-methyl-5-[(2-methyl-1-piperidinyl)carbonyl]-1H-benzimidazol-7-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.422337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5986683
• LogD (pH = 7.4): 3.8025134
• Log P: 3.8059278
• 摩尔折射率: 126.3621 cm^3
• 极化性: 48.292915 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3