2-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 700353
• 分子式: C19H19ClN2O4S
• 平均质量: 406.88316
• 单一同位素质量: 406.07540578
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1cccs1
• InChI: InChI=1S/C19H19ClN2O4S/c1-12-16(10-22(4-5-23)9-13-3-2-6-27-13)21-19(26-12)14-7-17-18(8-15(14)20)25-11-24-17/h2-3,6-8,23H,4-5,9-11H2,1H3
• InChIKey: HUTOKQBSRQTRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(6-chloro-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-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(6-chloro-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6915962
• LogD (pH = 7.4): 3.146236
• Log P: 3.336868
• 摩尔折射率: 113.4057 cm^3
• 极化性: 40.508854 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.36
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7