N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 566085
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(onc1C)C)CNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-12-4-6-15(7-5-12)10-22-11-16(8-18(22)23)19(24)20-9-17-13(2)21-25-14(17)3/h4-7,16H,8-11H2,1-3H3,(H,20,24)
• InChIKey: IWYDJAFZXFFITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.919931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0972539
• LogD (pH = 7.4): 1.0972961
• Log P: 1.0972967
• 摩尔折射率: 95.409 cm^3
• 极化性: 35.788734 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.39
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5