N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]oxane-2-carboxamide

• ChemBase编号: 850303
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(CN(C(=O)C2OCCCC2)CCN(C)C)c(ccs1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCCO1)Cc1sccc1C)C
• InChI: InChI=1S/C16H26N2O2S/c1-13-7-11-21-15(13)12-18(9-8-17(2)3)16(19)14-6-4-5-10-20-14/h7,11,14H,4-6,8-10,12H2,1-3H3
• InChIKey: JJYSIGZKJJIHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]oxane-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3759009
• Log P: 2.4746852
• 摩尔折射率: 87.1628 cm^3
• 极化性: 33.696053 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.964828
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37950334

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0