N-{5-chloro-2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 790638
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C2N(C(=O)c3c(NC(=O)CC)cc(cc3)Cl)CCC2)c(onc1C)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H22ClN3O3/c1-4-17(24)21-15-10-13(20)7-8-14(15)19(25)23-9-5-6-16(23)18-11(2)22-26-12(18)3/h7-8,10,16H,4-6,9H2,1-3H3,(H,21,24)
• InChIKey: MCPQQBCVWDYYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-chloro-2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{5-chloro-2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-(5-chloro-2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.464513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3490033
• LogD (pH = 7.4): 3.3490396
• Log P: 3.3490436
• 摩尔折射率: 102.2315 cm^3
• 极化性: 37.556564 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4