3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide

• ChemBase编号: 342405
• 分子式: C21H26FN3O3S
• 平均质量: 419.5128432
• 单一同位素质量: 419.16789093
• SMILES: n1c(csc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NC(c2csc(n2)C)C)CCC(=O)N1)F
• InChI: InChI=1S/C21H26FN3O3S/c1-13(18-12-29-14(2)24-18)23-19(26)6-8-21(9-7-20(27)25-21)11-15-10-16(28-3)4-5-17(15)22/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,26)(H,25,27)
• InChIKey: ZFFSQSXLYNPFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.647934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9781924
• LogD (pH = 7.4): 1.979036
• Log P: 1.979049
• 摩尔折射率: 108.3562 cm^3
• 极化性: 41.815094 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.27
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7