2-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole

• ChemBase编号: 707870
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(n(C(c2nc(cs2)C)C)ccn1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1C(c1scc(n1)C)C
• InChI: InChI=1S/C19H21N3OS/c1-12-11-24-19(21-12)13(2)22-8-7-20-18(22)16-9-14-5-4-6-15(14)10-17(16)23-3/h7-11,13H,4-6H2,1-3H3
• InChIKey: FQSQTHGJFKKOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole
• IUPAC传统名: 2-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole
• 别名: 2-{1-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6976697
• LogD (pH = 7.4): 4.0998297
• Log P: 4.109803
• 摩尔折射率: 106.5889 cm^3
• 极化性: 37.289783 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.25
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4