N-(2,3-dihydro-1H-inden-1-yl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 334884
• 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)CCCOC)(c1c(C)cccc1)CC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC1CCc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C26H30N2O4/c1-18-8-3-6-11-21(18)26(17-24(30)28(25(26)31)14-7-15-32-2)16-23(29)27-22-13-12-19-9-4-5-10-20(19)22/h3-6,8-11,22H,7,12-17H2,1-2H3,(H,27,29)
• InChIKey: JMPJLPZNUMUWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.338255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7991724
• LogD (pH = 7.4): 2.7991724
• Log P: 2.7991724
• 摩尔折射率: 122.4774 cm^3
• 极化性: 47.344727 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7