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

• ChemBase编号: 417213
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H22ClN3O3S/c1-10(19-12(3)28-13(4)22-19)24(5)8-16-11(2)27-20(23-16)14-6-17-18(7-15(14)21)26-9-25-17/h6-7,10H,8-9H2,1-5H3
• InChIKey: WUSGEQXPSOCWOJ-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}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.441447
• LogD (pH = 7.4): 4.167394
• Log P: 4.1920433
• 摩尔折射率: 118.9006 cm^3
• 极化性: 42.51691 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: 3.7
• LOG S: -3.5
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5