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

• ChemBase编号: 675030
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(oc(c1CN(Cc1nc2c(s1)cccc2)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(o1)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-8-9-16(23-12)19-21-15(13(2)24-19)10-22(3)11-18-20-14-6-4-5-7-17(14)25-18/h4-9H,10-11H2,1-3H3
• InChIKey: NTKIUVJVNQEDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.626648
• LogD (pH = 7.4): 3.3365028
• Log P: 3.3600109
• 摩尔折射率: 107.5901 cm^3
• 极化性: 38.92925 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.91
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5