N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 866232
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N(C(=O)CCN1OCCCC1)(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)CCN1CCCCO1)C)c1ccccc1)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)15-17(16-9-5-4-6-10-16)20(3)18(22)11-13-21-12-7-8-14-23-21/h4-6,9-10,17H,7-8,11-15H2,1-3H3
• InChIKey: WPTSUPIZIJPCGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2065703
• LogD (pH = 7.4): 0.5667358
• Log P: 1.3673222
• 摩尔折射率: 93.1828 cm^3
• 极化性: 36.65095 Å^3
• 极化表面积: 36.02 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: 2.78
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7