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

• ChemBase编号: 712490
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(no1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13(2)17-11-18(27-22-17)20(25)21-15-10-19(24)23(12-15)9-8-14-4-6-16(26-3)7-5-14/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,21,25)
• InChIKey: FCAHIURRXYIHQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.566578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8061107
• LogD (pH = 7.4): 1.8060855
• Log P: 1.8061117
• 摩尔折射率: 101.0771 cm^3
• 极化性: 38.27945 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.04
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5