N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 358375
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H30N4O3/c1-32(18-25-29-22-9-5-6-10-23(22)30-25)27(34)14-16-28(15-13-26(33)31-28)17-19-11-12-24(35-2)21-8-4-3-7-20(19)21/h3-12H,13-18H2,1-2H3,(H,29,30)(H,31,33)
• InChIKey: DGLWLFHUBHFDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.468686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.852334
• LogD (pH = 7.4): 2.974964
• Log P: 2.9768307
• 摩尔折射率: 134.1034 cm^3
• 极化性: 54.392376 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.89
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7