N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 701538
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C25H30N2O4/c1-27(17-21-15-19-5-3-4-6-22(19)31-21)24(29)12-14-25(13-11-23(28)26-25)16-18-7-9-20(30-2)10-8-18/h3-10,21H,11-17H2,1-2H3,(H,26,28)
• InChIKey: NOEZDJQRNBGRFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6471612
• LogD (pH = 7.4): 2.6471615
• Log P: 2.6471615
• 摩尔折射率: 118.3351 cm^3
• 极化性: 46.172237 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.28
• LOG S: -3.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7