4-[4-(dimethyl-1,3-thiazol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 637749
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)CC(c2nc(c3c(nc(s3)C)C)c[nH]2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1[nH]cc(n1)c1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-18(26-12(2)21-11)14-9-20-19(22-14)13-8-17(24)23(10-13)15-6-4-5-7-16(15)25-3/h4-7,9,13H,8,10H2,1-3H3,(H,20,22)
• InChIKey: CZOIHFVBFVGETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethyl-1,3-thiazol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(dimethyl-1,3-thiazol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.049081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5370378
• LogD (pH = 7.4): 1.6652677
• Log P: 1.6672016
• 摩尔折射率: 99.08 cm^3
• 极化性: 39.346447 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4