3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 498568
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCCc2nc3c([nH]2)c(C)ccc3)CCC(=O)N1
• InChI: InChI=1S/C26H32N4O4/c1-17-5-4-6-19-25(17)29-22(28-19)11-14-27-23(31)9-12-26(13-10-24(32)30-26)16-18-7-8-20(33-2)21(15-18)34-3/h4-8,15H,9-14,16H2,1-3H3,(H,27,31)(H,28,29)(H,30,32)
• InChIKey: PARLNRWWBBRNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.182559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8216783
• LogD (pH = 7.4): 2.3420637
• Log P: 2.3564408
• 摩尔折射率: 128.9603 cm^3
• 极化性: 51.13839 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8