N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide

• ChemBase编号: 472357
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-24-17-4-2-14(3-5-17)6-9-21-13-16(12-18(21)22)20-19(23)15-7-10-25-11-8-15/h2-5,15-16H,6-13H2,1H3,(H,20,23)
• InChIKey: TZSCULLBMMWHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.294408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71350414
• LogD (pH = 7.4): 0.71350425
• Log P: 0.71350425
• 摩尔折射率: 94.0449 cm^3
• 极化性: 36.61584 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5