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

• ChemBase编号: 385524
• 分子式: C21H18ClN3O3S
• 平均质量: 427.90392
• 单一同位素质量: 427.07574013
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18ClN3O3S/c1-12-16(9-25(2)10-20-23-15-5-3-4-6-19(15)29-20)24-21(28-12)13-7-17-18(8-14(13)22)27-11-26-17/h3-8H,9-11H2,1-2H3
• InChIKey: QMPKEKXLTVYANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5650024
• LogD (pH = 7.4): 4.302028
• Log P: 4.3274813
• 摩尔折射率: 120.6212 cm^3
• 极化性: 44.636723 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: 4.04
• LOG S: -3.61
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5