N-methyl-1,1-dioxo-N-(quinolin-5-ylmethyl)-1λ6-thiane-4-carboxamide

• ChemBase编号: 662333
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2c3c(nccc3)ccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c1-19(17(20)13-7-10-23(21,22)11-8-13)12-14-4-2-6-16-15(14)5-3-9-18-16/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: VOTHOFPVABQBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1,1-dioxo-N-(quinolin-5-ylmethyl)-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-methyl-1,1-dioxo-N-(quinolin-5-ylmethyl)-1λ^6-thiane-4-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5809693
• LogD (pH = 7.4): 0.59882176
• Log P: 0.59905463
• 摩尔折射率: 88.8984 cm^3
• 极化性: 36.32039 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3