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

• ChemBase编号: 549986
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H30N2O5/c1-30(19-20-10-15-24(35-3)25(16-20)36-4)26(32)17-29(18-27(33)31(2)28(29)34)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-16H,17-19H2,1-4H3
• InChIKey: GDZSHQHXZJTDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-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-(3,4-dimethoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2841015
• LogD (pH = 7.4): 3.2841015
• Log P: 3.2841015
• 摩尔折射率: 136.9058 cm^3
• 极化性: 54.23128 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.76
• LOG S: -4.87
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6