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

• ChemBase编号: 363038
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: n1c(oc(c1CN(CC1Oc2c(OC1)cccc2)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O3S/c1-13-15(20-19(23-13)18-8-5-9-25-18)11-21(2)10-14-12-22-16-6-3-4-7-17(16)24-14/h3-9,14H,10-12H2,1-2H3
• InChIKey: OYALNOCXDZXELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8623242
• LogD (pH = 7.4): 3.184858
• Log P: 3.314106
• 摩尔折射率: 106.6457 cm^3
• 极化性: 37.97724 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: 4.05
• LOG S: -3.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5