{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 786098
• 分子式: C18H18ClN3O3S
• 平均质量: 391.87182
• 单一同位素质量: 391.07574013
• SMILES: c1(nc(c(o1)C)CN(C(c1nccs1)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H18ClN3O3S/c1-10(18-20-4-5-26-18)22(3)8-14-11(2)25-17(21-14)12-6-15-16(7-13(12)19)24-9-23-15/h4-7,10H,8-9H2,1-3H3
• InChIKey: JAYHGFNYLOGPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.869793
• LogD (pH = 7.4): 3.4013028
• Log P: 3.414812
• 摩尔折射率: 109.2528 cm^3
• 极化性: 39.010376 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.2
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5