N-(2-methoxyethyl)-3-(1,2-oxazinan-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 679568
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(CCN1OCCCC1)N(CC#Cc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCCO1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-23-17-15-20(12-7-10-18-8-3-2-4-9-18)19(22)11-14-21-13-5-6-16-24-21/h2-4,8-9H,5-6,11-17H2,1H3
• InChIKey: ZHFSDWNSWOFGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1,2-oxazinan-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1,2-oxazinan-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1,2-oxazinan-2-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7151954
• LogD (pH = 7.4): 1.7157718
• Log P: 1.7157791
• 摩尔折射率: 92.1689 cm^3
• 极化性: 36.55176 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9