3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 823731
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(=O)N(CCNC(=O)CC(c2c(C)cccc2)c2ccccc2)CCCO1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C22H26N2O3/c1-17-8-5-6-11-19(17)20(18-9-3-2-4-10-18)16-21(25)23-12-14-24-13-7-15-27-22(24)26/h2-6,8-11,20H,7,12-16H2,1H3,(H,23,25)
• InChIKey: BRLGYKITKJSFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.817352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1598055
• LogD (pH = 7.4): 3.1598055
• Log P: 3.1598055
• 摩尔折射率: 105.1806 cm^3
• 极化性: 40.637306 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7