ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 393820
• 分子式: C23H28FN3O5S
• 平均质量: 477.5489232
• 单一同位素质量: 477.17337023
• SMILES: c1(nc(sc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H28FN3O5S/c1-3-32-22(30)18-14-33-21(26-18)8-11-25-19(28)6-9-23(10-7-20(29)27-23)13-15-4-5-16(31-2)12-17(15)24/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,25,28)(H,27,29)
• InChIKey: MPDIWVQPBDJSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.891705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0620618
• LogD (pH = 7.4): 2.0620613
• Log P: 2.0620625
• 摩尔折射率: 120.3721 cm^3
• 极化性: 46.4115 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.95
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 9