3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 317240
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(Cc2occc2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F)Cc1ccco1
• InChI: InChI=1S/C23H25FN2O4/c1-3-12-26(16-19-5-4-13-30-19)22(28)9-11-23(10-8-21(27)25-23)15-17-14-18(29-2)6-7-20(17)24/h1,4-7,13-14H,8-12,15-16H2,2H3,(H,25,27)
• InChIKey: APQICSRRXOKYIB-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-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(2-furylmethyl)-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.206655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.058961
• LogD (pH = 7.4): 2.0589604
• Log P: 2.0589612
• 摩尔折射率: 109.6032 cm^3
• 极化性: 41.7024 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.26
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9