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

• ChemBase编号: 762288
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H20N2O4/c1-11-9-17(25-20-11)15-5-4-8-21(15)19(22)18-12(2)14-7-6-13(23-3)10-16(14)24-18/h6-7,9-10,15H,4-5,8H2,1-3H3
• InChIKey: GTZHXBXYHQMJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.312063
• LogD (pH = 7.4): 2.3120673
• Log P: 2.3120673
• 摩尔折射率: 92.8876 cm^3
• 极化性: 35.80938 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: 1.15
• LOG S: -2.66
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3