N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 330690
• 分子式: C29H28N2O4
• 平均质量: 468.54362
• 单一同位素质量: 468.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H28N2O4/c1-30(19-24-16-22-10-6-7-11-25(22)35-24)26(32)17-29(18-27(33)31(2)28(29)34)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-15,24H,16-19H2,1-2H3
• InChIKey: CJSSOVZONAJQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637497
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.618676
• LogD (pH = 7.4): 3.618676
• Log P: 3.618676
• 摩尔折射率: 132.8988 cm^3
• 极化性: 52.83504 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6