N-[3-(furan-2-yl)-3-phenylpropyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 730999
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCCC(c1ccco1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H32N2O5/c1-21-9-6-7-12-24(21)29(20-27(33)31(28(29)34)16-18-35-2)19-26(32)30-15-14-23(25-13-8-17-36-25)22-10-4-3-5-11-22/h3-13,17,23H,14-16,18-20H2,1-2H3,(H,30,32)
• InChIKey: CXQKWTCTFIPHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -6.51
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 1
• Log P: 3.84

JChem

• 摩尔折射率: 136.4987 cm^3
• 极化性: 52.695896 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.47179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.331334
• LogD (pH = 7.4): 3.3313344
• Log P: 3.3313344