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

• ChemBase编号: 600269
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1OCCCC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N2O4/c1-27(18-22-10-6-7-15-32-22)23(29)16-26(17-24(30)28(2)25(26)31)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,6-7,10,15-18H2,1-2H3
• InChIKey: FCYNQWWGPKBHJV-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.7381284
• LogD (pH = 7.4): 2.7381284
• Log P: 2.7381284
• 摩尔折射率: 122.2225 cm^3
• 极化性: 48.77449 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: 3.77
• LOG S: -5.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6