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

• ChemBase编号: 422066
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H20N2O3/c1-11-6-7-14-13(3)18(23-16(14)9-11)19(22)21-8-4-5-15(21)17-10-12(2)20-24-17/h6-7,9-10,15H,4-5,8H2,1-3H3
• InChIKey: GXNMDFBATAYDMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9831557
• LogD (pH = 7.4): 2.9831598
• Log P: 2.9831598
• 摩尔折射率: 91.4656 cm^3
• 极化性: 35.044476 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2