4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 517713
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H22N2O4/c1-11-15-8-7-14(24-4)10-17(15)25-19(11)20(23)22-9-5-6-16(22)18-12(2)21-26-13(18)3/h7-8,10,16H,5-6,9H2,1-4H3
• InChIKey: NBZNOEGXBMOICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.591587
• LogD (pH = 7.4): 2.591627
• Log P: 2.5916274
• 摩尔折射率: 98.1598 cm^3
• 极化性: 37.570282 Å^3
• 极化表面积: 68.71 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: 0
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3