N-(2-methoxyethyl)-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase编号: 830803
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2ccncc2)CCOC)CC1
• Canonical SMILES: COCCN(C(=O)C1CCS(=O)(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O4S/c1-20-8-7-16(10-12-2-5-15-6-3-12)14(17)13-4-9-21(18,19)11-13/h2-3,5-6,13H,4,7-11H2,1H3
• InChIKey: ZSTINKJJJMHLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1,1-dioxo-N-(pyridin-4-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2215127
• LogD (pH = 7.4): -1.1135287
• Log P: -1.1119092
• 摩尔折射率: 79.1087 cm^3
• 极化性: 31.406939 Å^3
• 极化表面积: 76.57 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: 5
• 质子供体: 0
• Log P: -1.26
• LOG S: -0.41
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 6