1-[3-(3-methylbenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 384549
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)c2cc(ccc2)C)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H18N2O4/c1-12-4-2-5-13(8-12)18(23)20-15-6-3-7-16(10-15)21-11-14(19(24)25)9-17(21)22/h2-8,10,14H,9,11H2,1H3,(H,20,23)(H,24,25)
• InChIKey: BZDFDHHMFVJBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylbenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(3-methylbenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{3-[(3-methylbenzoyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7346878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5206907
• LogD (pH = 7.4): -1.0051806
• Log P: 2.2859833
• 摩尔折射率: 93.5928 cm^3
• 极化性: 34.90779 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4