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

• ChemBase编号: 682522
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3OS/c1-14-8-4-5-9-16(14)21-23-18(15(2)25-21)12-24(3)13-20-22-17-10-6-7-11-19(17)26-20/h4-11H,12-13H2,1-3H3
• InChIKey: SFFJBTKMQWUTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)(methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)(methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (1,3-benzothiazol-2-ylmethyl)methyl{[5-methyl-2-(2-methylphenyl)-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): 3.8412392
• LogD (pH = 7.4): 4.5874815
• Log P: 4.6136246
• 摩尔折射率: 115.0907 cm^3
• 极化性: 42.08193 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5