(2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 719813
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(cc(o1)CN(Cc1cc2c(OCC2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H19N3O2/c1-22(12-14-4-5-19-15(9-14)6-8-23-19)13-17-10-18(21-24-17)16-3-2-7-20-11-16/h2-5,7,9-11H,6,8,12-13H2,1H3
• InChIKey: WUIYXLAMUGRYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31965294
• LogD (pH = 7.4): 2.0680223
• Log P: 2.6212828
• 摩尔折射率: 92.9129 cm^3
• 极化性: 36.572155 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.71
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5