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

• ChemBase编号: 847241
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(cs1)C)C)C)c1c(C)cccc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-12-8-6-7-9-16(12)18-21-17(15(4)23-18)10-22(5)14(3)19-20-13(2)11-24-19/h6-9,11,14H,10H2,1-5H3
• InChIKey: YADNHWZRWDJCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0941377
• LogD (pH = 7.4): 3.8085034
• Log P: 3.8323257
• 摩尔折射率: 108.3138 cm^3
• 极化性: 38.126846 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: 3.32
• LOG S: -3.63
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5