1-[(3-hydroxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 763029
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1)O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H21N3O2S/c25-18-4-1-3-15(11-18)12-24-10-2-5-20(24)21(26)23-17-8-6-16(7-9-17)19-13-27-14-22-19/h1,3-4,6-9,11,13-14,20,25H,2,5,10,12H2,(H,23,26)
• InChIKey: LXBOVMWTNJYOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-hydroxybenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 9.4185705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2828906
• LogD (pH = 7.4): 3.670361
• Log P: 3.8329847
• 摩尔折射率: 108.2024 cm^3
• 极化性: 42.28922 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5