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

• ChemBase编号: 388827
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(c2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)N1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H18ClN3O3/c1-10(2)15-8-14(20-24-15)17(23)19-12-7-16(22)21(9-12)13-5-3-4-11(18)6-13/h3-6,8,10,12H,7,9H2,1-2H3,(H,19,23)
• InChIKey: NRMWCVOWKFMJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-chlorophenyl)-5-oxo-3-pyrrolidinyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.497382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3906653
• LogD (pH = 7.4): 2.3906622
• Log P: 2.3906653
• 摩尔折射率: 89.9316 cm^3
• 极化性: 33.981056 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: 1.8
• LOG S: -3.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4