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

• ChemBase编号: 377232
• 分子式: C20H17ClN4O3S
• 平均质量: 428.89198
• 单一同位素质量: 428.0709891
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H17ClN4O3S/c1-11-17(9-25(2)8-12-3-4-15-16(5-12)24-29-23-15)22-20(28-11)13-6-18-19(7-14(13)21)27-10-26-18/h3-7H,8-10H2,1-2H3
• InChIKey: LSOMHRZPZUNEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6103437
• LogD (pH = 7.4): 4.06631
• Log P: 4.2577176
• 摩尔折射率: 120.7059 cm^3
• 极化性: 43.817753 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.86
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5