N-(1-benzothiophen-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 340693
• 分子式: C25H27FN2O3S
• 平均质量: 454.5568832
• 单一同位素质量: 454.17264195
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C25H27FN2O3S/c1-28(16-19-14-18-5-3-4-6-22(18)32-19)24(30)10-12-25(11-9-23(29)27-25)15-17-7-8-20(26)21(13-17)31-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,29)
• InChIKey: CJCSBDYTIYWHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(1-benzothien-2-ylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.534509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7790954
• LogD (pH = 7.4): 3.7790954
• Log P: 3.7790956
• 摩尔折射率: 122.7563 cm^3
• 极化性: 48.360596 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7