1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 421174
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)c1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-8-4-5-14(9-18)19-11-16(23-28-19)12-22-21(26)15-10-20(25)24(13-15)17-6-2-3-7-17/h4-5,8-9,11,15,17H,2-3,6-7,10,12-13H2,1H3,(H,22,26)
• InChIKey: QTNOGKWIMDUYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.803286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.374199
• LogD (pH = 7.4): 1.3741995
• Log P: 1.3741996
• 摩尔折射率: 103.3819 cm^3
• 极化性: 41.00392 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6