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

• ChemBase编号: 314380
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1OC
• InChI: InChI=1S/C25H32N4O5/c1-28(16-20-17-8-4-6-10-19(17)26-27-20)22(30)14-25(18-9-5-7-11-21(18)34-3)15-23(31)29(24(25)32)12-13-33-2/h5,7,9,11H,4,6,8,10,12-16H2,1-3H3,(H,26,27)
• InChIKey: VAYCFFJYVHWLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-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: 15.420777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3494636
• LogD (pH = 7.4): 1.3495742
• Log P: 1.3495755
• 摩尔折射率: 127.0288 cm^3
• 极化性: 48.48315 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.24
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 7