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

• ChemBase编号: 791159
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(onc(c1)C)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(c1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H18N2O3/c1-11-7-12(20-16-11)8-17(2)9-13-10-18-14-5-3-4-6-15(14)19-13/h3-7,13H,8-10H2,1-2H3
• InChIKey: MXSPVHZSGNCWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl[(3-methylisoxazol-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): 0.042562664
• LogD (pH = 7.4): 1.5080723
• Log P: 1.7051797
• 摩尔折射率: 75.2283 cm^3
• 极化性: 29.03199 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: 1.92
• LOG S: -1.83
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4