2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 640266
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC(C1)(C)C)CC(=O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)CN1CC(CC1=O)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2)14-20(25)24(17-22)16-21(26)23(15-19-11-7-13-27-19)12-6-10-18-8-4-3-5-9-18/h3-6,8-10,19H,7,11-17H2,1-2H3/b10-6+
• InChIKey: GAPMRWCZJTYCQI-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.411049
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2584112
• LogD (pH = 7.4): 2.2584112
• Log P: 2.2584112
• 摩尔折射率: 106.9104 cm^3
• 极化性: 41.275948 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7