3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 672184
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1C(=O)CCC1(CCC(=O)NCC1(c2ccccc2)CCOCC1)CC
• Canonical SMILES: CCC1(CCC(=O)NCC2(CCOCC2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C21H30N2O3/c1-2-21(11-9-19(25)23-21)10-8-18(24)22-16-20(12-14-26-15-13-20)17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3,(H,22,24)(H,23,25)
• InChIKey: OHNXUMMXJLBSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.382693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6372389
• LogD (pH = 7.4): 1.6372392
• Log P: 1.6372392
• 摩尔折射率: 101.1348 cm^3
• 极化性: 39.602165 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.42
• LOG S: -2.27
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6