(1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 369268
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(oc(c1CN(Cc1nc2c(s1)cccc2)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-12-14(20-18(23-12)15-7-5-9-22-15)10-21(2)11-17-19-13-6-3-4-8-16(13)24-17/h3-9H,10-11H2,1-2H3
• InChIKey: TWJRWOBEAIVGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-2-ylmethyl){[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 极化性: 37.165287 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4296057
• LogD (pH = 7.4): 3.137104
• Log P: 3.1604495
• 摩尔折射率: 102.4404 cm^3

Provided by Chembridge

• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.07