2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase编号: 368310
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC)c1ccccc1C
• InChI: InChI=1S/C28H34N4O4/c1-5-21(26-30-22-12-11-18(2)15-23(22)31-26)29-24(33)16-28(20-10-7-6-9-19(20)3)17-25(34)32(27(28)35)13-8-14-36-4/h6-7,9-12,15,21H,5,8,13-14,16-17H2,1-4H3,(H,29,33)(H,30,31)
• InChIKey: JJHIFVUJOHJVNI-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-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.653288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9771578
• LogD (pH = 7.4): 3.2148845
• Log P: 3.219081
• 摩尔折射率: 137.1932 cm^3
• 极化性: 54.15274 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 3.59
• LOG S: -6.4
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 8