N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 612388
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: C(=O)(N(Cc1cscc1)CCOC)C1OCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCO1)Cc1cscc1
• InChI: InChI=1S/C14H21NO3S/c1-17-8-6-15(10-12-5-9-19-11-12)14(16)13-4-2-3-7-18-13/h5,9,11,13H,2-4,6-8,10H2,1H3
• InChIKey: QXTFSIAFNXKJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)oxane-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-(3-thienylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.962748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7632042
• LogD (pH = 7.4): 1.7632042
• Log P: 1.7632042
• 摩尔折射率: 75.3619 cm^3
• 极化性: 29.288866 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6