N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 607205
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H23N3O4/c1-12(2)18-11-16(23-28-18)17-5-4-8-24(17)21(26)22-14-6-7-15-13(3)9-20(25)27-19(15)10-14/h6-7,9-12,17H,4-5,8H2,1-3H3,(H,22,26)
• InChIKey: ZMJVPDSZEMEZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.993708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.309571
• LogD (pH = 7.4): 3.3095708
• Log P: 3.309572
• 摩尔折射率: 106.1277 cm^3
• 极化性: 39.400883 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3