N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 404751
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nocc2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)14-4-6-17(7-5-14)22-11-15(10-18(22)23)19(24)21(3)12-16-8-9-25-20-16/h4-9,13,15H,10-12H2,1-3H3
• InChIKey: BTZNQHXGLZCREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-(3-isoxazolylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7365861
• LogD (pH = 7.4): 1.7365862
• Log P: 1.7365862
• 摩尔折射率: 94.3569 cm^3
• 极化性: 35.931908 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5