2-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 571429
• 分子式: C20H22N2O5S
• 平均质量: 402.46408
• 单一同位素质量: 402.12494281
• SMILES: n1c(oc(c1CN(Cc1sccc1)CCO)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C20H22N2O5S/c1-13-16(11-22(5-6-23)10-15-4-3-7-28-15)21-20(27-13)14-8-17(24-2)19-18(9-14)25-12-26-19/h3-4,7-9,23H,5-6,10-12H2,1-2H3
• InChIKey: WRBHLYMFMQFXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92107725
• LogD (pH = 7.4): 2.3812547
• Log P: 2.5751522
• 摩尔折射率: 115.0641 cm^3
• 极化性: 41.1248 Å^3
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.04
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 7