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

• ChemBase编号: 767149
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(nocc1)C(N(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18N2O3/c1-11(13-5-6-20-16-13)17(2)10-12-3-4-14-15(9-12)19-8-7-18-14/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: HIQBNTOCJUDOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(1-isoxazol-3-ylethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87056965
• LogD (pH = 7.4): 2.0743258
• Log P: 2.1670299
• 摩尔折射率: 75.5844 cm^3
• 极化性: 29.105648 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.66
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4