N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 522231
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CCC1(NC(=O)CC1)Cc1sccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCC1(CCC(=O)N1)Cc1cccs1)C
• InChI: InChI=1S/C23H28N4O3S/c1-27(12-9-20-24-18-6-5-16(30-2)14-19(18)25-20)22(29)8-11-23(10-7-21(28)26-23)15-17-4-3-13-31-17/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,25)(H,26,28)
• InChIKey: FZKINCJIONQBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.135457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6804427
• LogD (pH = 7.4): 2.126415
• Log P: 2.1372483
• 摩尔折射率: 119.3529 cm^3
• 极化性: 47.350975 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.47
• LOG S: -3.37
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8