N-(cyclobutylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 434181
• 分子式: C26H36N2O6
• 平均质量: 472.57384
• 单一同位素质量: 472.25733688
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCC1)CC1CCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CCC1)c1cccc(c1)OC
• InChI: InChI=1S/C26H36N2O6/c1-32-13-11-28-24(30)16-26(25(28)31,20-8-4-9-21(14-20)33-2)15-23(29)27(17-19-6-3-7-19)18-22-10-5-12-34-22/h4,8-9,14,19,22H,3,5-7,10-13,15-18H2,1-2H3
• InChIKey: YRHNZSBOEFEEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.585178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6668333
• LogD (pH = 7.4): 1.6668336
• Log P: 1.6668336
• 摩尔折射率: 126.535 cm^3
• 极化性: 49.562065 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.19
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9