N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 843573
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N[C@@H](c1ccc(cc1)OC)C)CCN1OCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C16H24N2O3/c1-13(14-5-7-15(20-2)8-6-14)17-16(19)9-11-18-10-3-4-12-21-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,17,19)/t13-/m1/s1
• InChIKey: ZCBRUAGGUYWEGZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.470166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3234901
• LogD (pH = 7.4): 1.3241302
• Log P: 1.3241383
• 摩尔折射率: 81.4788 cm^3
• 极化性: 32.1151 Å^3
• 极化表面积: 50.8 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: 2.32
• LOG S: -3.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6