(4-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 568854
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H22N2O2S/c1-14-22-19-11-18(6-7-20(19)26-14)21(25)23-9-8-17(12-23)10-15-2-4-16(13-24)5-3-15/h2-7,11,17,24H,8-10,12-13H2,1H3
• InChIKey: KXZQNSYHLIQMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1161494
• LogD (pH = 7.4): 3.11632
• Log P: 3.116322
• 摩尔折射率: 103.9657 cm^3
• 极化性: 40.74223 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4