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

• ChemBase编号: 324791
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1OCCOC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CC1COCCO1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O5/c1-26(16-21-17-31-12-13-32-21)22(28)14-25(15-23(29)27(2)24(25)30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3
• InChIKey: FETGASYLXCPESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637497
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6692618
• LogD (pH = 7.4): 1.6692619
• Log P: 1.6692619
• 摩尔折射率: 119.155 cm^3
• 极化性: 47.622253 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6