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

• ChemBase编号: 668007
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H22N2O2/c1-12-6-7-17-15(9-12)14(3)19(22-17)11-21-8-4-5-16(21)18-10-13(2)20-23-18/h6-7,9-10,16H,4-5,8,11H2,1-3H3
• InChIKey: AIFIKUZSPZWRIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.74324745
• LogD (pH = 7.4): 2.4928045
• Log P: 3.6265643
• 摩尔折射率: 91.1365 cm^3
• 极化性: 35.577503 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: 3.32
• LOG S: -3.29
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3