2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 418656
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC1(CCOCC1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H36N2O5/c1-22-9-6-7-12-24(22)29(20-26(33)31(27(29)34)15-8-16-35-2)19-25(32)30-21-28(13-17-36-18-14-28)23-10-4-3-5-11-23/h3-7,9-12H,8,13-21H2,1-2H3,(H,30,32)
• InChIKey: SANYUXZDWXQNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.642347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4640667
• LogD (pH = 7.4): 2.4640667
• Log P: 2.4640667
• 摩尔折射率: 138.0706 cm^3
• 极化性: 53.56913 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.76
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9