2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 338679
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,23)10-9-14-5-7-15(8-6-14)18(22)21-12-3-4-16(21)17-20-11-13-24-17/h5-8,11,13,16,23H,3-4,9-10,12H2,1-2H3
• InChIKey: KJWBRKQHLWUENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0082912
• LogD (pH = 7.4): 3.008454
• Log P: 3.0084562
• 摩尔折射率: 96.593 cm^3
• 极化性: 36.920444 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5