5-methyl-3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 490239
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12-10-15(19-22-12)16-7-5-9-20(16)11-18-13(2)14-6-3-4-8-17(14)21-18/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: NDVYQCYQEPDUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2384921
• LogD (pH = 7.4): 2.9643228
• Log P: 3.494994
• 摩尔折射率: 86.3289 cm^3
• 极化性: 33.81543 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.8
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3