N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 331213
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H30N4O3/c1-17-3-5-18(6-4-17)16-25(13-10-24(31)29-25)12-9-23(30)26-14-11-22-27-20-8-7-19(32-2)15-21(20)28-22/h3-8,15H,9-14,16H2,1-2H3,(H,26,30)(H,27,28)(H,29,31)
• InChIKey: OGQNTHDCKZXFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.743804
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1529942
• LogD (pH = 7.4): 2.5067003
• Log P: 2.5141122
• 摩尔折射率: 122.4971 cm^3
• 极化性: 48.62157 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 2.74
• LOG S: -3.73
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8