3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 384396
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2nocc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccon1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c19-14-3-1-13(2-4-14)11-18(9-6-17(24)21-18)8-5-16(23)20-12-15-7-10-25-22-15/h1-4,7,10H,5-6,8-9,11-12H2,(H,20,23)(H,21,24)
• InChIKey: NHFLEYYROGQQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-isoxazolylmethyl)propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6119864
• LogD (pH = 7.4): 1.6119858
• Log P: 1.6119866
• 摩尔折射率: 93.7804 cm^3
• 极化性: 36.08947 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.063464
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.3
• LOG S: -2.26
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4