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

• ChemBase编号: 851344
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(c(ccs1)C)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCN1CCCCO1
• InChI: InChI=1S/C14H22N2O2S/c1-12-6-10-19-13(12)11-15(2)14(17)5-8-16-7-3-4-9-18-16/h6,10H,3-5,7-9,11H2,1-2H3
• InChIKey: IMXVUZVCRAVNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7145092
• LogD (pH = 7.4): 1.7152045
• Log P: 1.7152134
• 摩尔折射率: 77.4246 cm^3
• 极化性: 30.02082 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.2
• LOG S: -2.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5