N-[(2-methylphenyl)methyl]-3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 721360
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N(C(=O)CCN1OCCCC1)(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)CCN1CCCCO1
• InChI: InChI=1S/C20H30N2O3/c1-17-7-2-3-8-18(17)15-21(16-19-9-6-13-24-19)20(23)10-12-22-11-4-5-14-25-22/h2-3,7-8,19H,4-6,9-16H2,1H3
• InChIKey: FWMVQVGMJXDFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(2-methylbenzyl)-3-(1,2-oxazinan-2-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2202637
• LogD (pH = 7.4): 2.2209127
• Log P: 2.220921
• 摩尔折射率: 98.7894 cm^3
• 极化性: 38.69138 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7