3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)propanamide

• ChemBase编号: 692055
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(Cc2cc3nccnc3cc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(Cc2ccc3c(c2)nccn3)C)CCC(=O)N1)F
• InChI: InChI=1S/C25H27FN4O3/c1-30(16-17-3-6-21-22(13-17)28-12-11-27-21)24(32)8-10-25(9-7-23(31)29-25)15-18-14-19(33-2)4-5-20(18)26/h3-6,11-14H,7-10,15-16H2,1-2H3,(H,29,31)
• InChIKey: QUXBCGINYFIMJI-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-methyl-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.560768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0963988
• LogD (pH = 7.4): 2.0964627
• Log P: 2.096464
• 摩尔折射率: 121.0245 cm^3
• 极化性: 47.920975 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.24
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7