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

• ChemBase编号: 511119
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1C(=O)CCC1(CCC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1)C
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H34N2O3/c1-21(2)17-23(14-16-28-21,18-7-5-4-6-8-18)13-15-24-19(26)9-11-22(3)12-10-20(27)25-22/h4-8H,9-17H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: QDSWCWFAXZDTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1005294
• LogD (pH = 7.4): 2.1005297
• Log P: 2.1005297
• 摩尔折射率: 110.4228 cm^3
• 极化性: 43.284256 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: 2.31
• LOG S: -3.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7