N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 473493
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)sc(nc1)CN1CCCC1
• Canonical SMILES: CCN(C(=O)c1cnc(s1)CN1CCCC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H25N3O3S/c1-2-22(12-16(24)14-6-5-7-15(23)10-14)19(25)17-11-20-18(26-17)13-21-8-3-4-9-21/h5-7,10-11,16,23-24H,2-4,8-9,12-13H2,1H3
• InChIKey: FZOKJDNYEALDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.362215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5775798
• LogD (pH = 7.4): 1.5724938
• Log P: 1.630212
• 摩尔折射率: 102.6376 cm^3
• 极化性: 39.16598 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.22
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7