N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 691750
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(nco1)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1ocnc1C
• InChI: InChI=1S/C17H18ClN3O3/c1-11-16(24-10-19-11)17(23)20-14-8-15(22)21(9-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: UEHIMBITBJHBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1903515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9016513
• LogD (pH = 7.4): 0.9016453
• Log P: 0.90165156
• 摩尔折射率: 89.4847 cm^3
• 极化性: 33.987408 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: 2.27
• LOG S: -3.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5