N-[(3S,4R)-4-(4-methoxyphenyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 596830
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)noc(c1)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O4/c1-12(2)19-9-17(22-27-19)20(25)23-10-16(18(11-23)21-13(3)24)14-5-7-15(26-4)8-6-14/h5-9,12,16,18H,10-11H2,1-4H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: GAWWHEQTDLRJMP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.983215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5342114
• LogD (pH = 7.4): 1.5342114
• Log P: 1.5342114
• 摩尔折射率: 101.0799 cm^3
• 极化性: 38.281017 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5