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

• ChemBase编号: 347109
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(OC1)cccc2)C)c1cscc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccsc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O3S/c1-13-16(20-19(23-13)14-7-8-25-12-14)10-21(2)9-15-11-22-17-5-3-4-6-18(17)24-15/h3-8,12,15H,9-11H2,1-2H3
• InChIKey: JNHLEJSLCRZBBD-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-3-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-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[5-methyl-2-(3-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): 1.8451425
• LogD (pH = 7.4): 3.1825435
• Log P: 3.3173997
• 摩尔折射率: 106.8616 cm^3
• 极化性: 37.969868 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: 3.85
• LOG S: -3.78
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5