N-[2-(4-methylphenyl)propan-2-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 623499
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(NC(=O)CCN1OCCCC1)(c1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)(C)C)CCN1CCCCO1
• InChI: InChI=1S/C17H26N2O2/c1-14-6-8-15(9-7-14)17(2,3)18-16(20)10-12-19-11-4-5-13-21-19/h6-9H,4-5,10-13H2,1-3H3,(H,18,20)
• InChIKey: NIDPZENAVRTZNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2752924
• LogD (pH = 7.4): 2.2758012
• Log P: 2.2758076
• 摩尔折射率: 84.695 cm^3
• 极化性: 33.203575 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5