(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 500519
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cc(o1)CN(Cc1cc2c(OCCO2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N2O3/c1-22(13-15-7-8-19-20(11-15)24-10-9-23-19)14-17-12-18(21-25-17)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: QKQAHYNLPCPOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl[(3-phenyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3904656
• LogD (pH = 7.4): 3.0622075
• Log P: 3.4698703
• 摩尔折射率: 96.2544 cm^3
• 极化性: 38.220036 Å^3
• 极化表面积: 47.73 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: 2.98
• LOG S: -3.19
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5