N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 714254
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-12(2)17-10-16(22-26-17)19(25)21-15-9-18(24)23(11-15)7-6-13-4-3-5-14(20)8-13/h3-5,8,10,12,15H,6-7,9,11H2,1-2H3,(H,21,25)
• InChIKey: BGEBTIRSQSWEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.497568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.745841
• LogD (pH = 7.4): 2.7458382
• Log P: 2.745841
• 摩尔折射率: 99.5216 cm^3
• 极化性: 37.649662 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6