N-{3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 316249
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-3-19(24)22-17-9-6-8-16(13-17)20(25)23-12-11-21(26,14-23)18-10-5-4-7-15(18)2/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: ROFCMBUFICWJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-(3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.439304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6292474
• LogD (pH = 7.4): 2.6292472
• Log P: 2.6292474
• 摩尔折射率: 102.822 cm^3
• 极化性: 38.489872 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4