N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 560373
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nccc1c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O3S/c1-3-21(16-10-12-25(23,24)13-16)19(22)18-14(2)20-11-9-17(18)15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-13H2,1-2H3
• InChIKey: TWJYASHSESVPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86351913
• LogD (pH = 7.4): 0.9675365
• Log P: 0.9690529
• 摩尔折射率: 97.8002 cm^3
• 极化性: 39.468143 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4