N-[(2,5-dimethoxyphenyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 535420
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(ccc(c1)OC)OC)CNC(=O)CCN1OCCCC1
• Canonical SMILES: COc1ccc(cc1CNC(=O)CCN1CCCCO1)OC
• InChI: InChI=1S/C16H24N2O4/c1-20-14-5-6-15(21-2)13(11-14)12-17-16(19)7-9-18-8-3-4-10-22-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19)
• InChIKey: LRTGVZYWANKAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(2,5-dimethoxybenzyl)-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.310618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74915373
• LogD (pH = 7.4): 0.74988276
• Log P: 0.74989206
• 摩尔折射率: 83.5232 cm^3
• 极化性: 32.805256 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7