N-(2-methoxy-5-methylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase编号: 229688
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: C1(=NC(CS1)(C)C)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC1=NC(CS1)(C)C)C
• InChI: InChI=1S/C13H18N2OS/c1-9-5-6-11(16-4)10(7-9)14-12-15-13(2,3)8-17-12/h5-7H,8H2,1-4H3,(H,14,15)
• InChIKey: BYDDDLOHMINCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
• 别名: (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(2-methoxy-5-methyl-phenyl)-amine

登记号

• MDL号: MFCD03152621
• PubChem SID: 164285598
• PubChem CID: 2345334

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.325893
• LogD (pH = 7.4): 3.4412165
• Log P: 3.442906
• 摩尔折射率: 74.5897 cm^3
• 极化性: 28.039402 Å^3
• 极化表面积: 33.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.159

产品相关信息

• 纯度: 95%