methyl 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}benzoate

• ChemBase编号: 550316
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(ncc1)c1cc(C(=O)OC)ccc1)Cc1nc(sc1)CC
• Canonical SMILES: COC(=O)c1cccc(c1)c1nccn1Cc1csc(n1)CC
• InChI: InChI=1S/C17H17N3O2S/c1-3-15-19-14(11-23-15)10-20-8-7-18-16(20)12-5-4-6-13(9-12)17(21)22-2/h4-9,11H,3,10H2,1-2H3
• InChIKey: XARFGMJAOUVOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}benzoate
• IUPAC传统名: methyl 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}benzoate
• 别名: methyl 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}benzoate

理论计算性质

JChem

• 极化性: 34.55589 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8419774
• LogD (pH = 7.4): 3.3770988
• Log P: 3.3950374
• 摩尔折射率: 99.4028 cm^3

Provided by Chembridge

• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.1