5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 551839
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(c2n(ccn2)CCc2cc(OC)ccc2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1c1sc(nc1C)C
• InChI: InChI=1S/C17H19N3OS/c1-12-16(22-13(2)19-12)17-18-8-10-20(17)9-7-14-5-4-6-15(11-14)21-3/h4-6,8,10-11H,7,9H2,1-3H3
• InChIKey: IYUBPNNVVSJJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-{1-[2-(3-methoxyphenyl)ethyl]imidazol-2-yl}-2,4-dimethyl-1,3-thiazole
• 别名: 5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2,4-dimethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6636791
• LogD (pH = 7.4): 2.8651466
• Log P: 2.868619
• 摩尔折射率: 98.8666 cm^3
• 极化性: 34.351242 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.0
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5