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

• ChemBase编号: 659683
• 分子式: C25H29ClN4O2
• 平均质量: 452.97636
• 单一同位素质量: 452.19790387
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H29ClN4O2/c1-17-3-5-18(6-4-17)16-25(12-9-23(31)29-25)13-10-24(32)30(2)14-11-22-27-20-8-7-19(26)15-21(20)28-22/h3-8,15H,9-14,16H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: SARKGCNRWDGPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3474123
• LogD (pH = 7.4): 3.4971614
• Log P: 3.499504
• 摩尔折射率: 125.7354 cm^3
• 极化性: 49.812023 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.77
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8