2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 439260
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1OC
• InChI: InChI=1S/C26H34N4O5/c1-29(17-21-18-9-4-6-11-20(18)27-28-21)23(31)15-26(19-10-5-7-12-22(19)35-3)16-24(32)30(25(26)33)13-8-14-34-2/h5,7,10,12H,4,6,8-9,11,13-17H2,1-3H3,(H,27,28)
• InChIKey: RZUSUKRMFGRWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4094232
• LogD (pH = 7.4): 1.4095339
• Log P: 1.4095353
• 摩尔折射率: 131.8942 cm^3
• 极化性: 50.31771 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.6
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 8