4-methyl-2-{1-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase编号: 583053
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(C(c2nc(cs2)C)C)ccn1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1csc(n1)C(n1ccnc1c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11-8-15-16(23-7-6-22-15)9-14(11)17-19-4-5-21(17)13(3)18-20-12(2)10-24-18/h4-5,8-10,13H,6-7H2,1-3H3
• InChIKey: ZBHCUMVPCJIVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC传统名: 4-methyl-2-{1-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-1,3-thiazole
• 别名: 4-methyl-2-{1-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7223086
• LogD (pH = 7.4): 3.2675743
• Log P: 3.2863429
• 摩尔折射率: 103.2431 cm^3
• 极化性: 36.20683 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.07
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3