N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 412285
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S1(=O)(=O)NC(C(=O)NCc2c3c(nccc3)ccc2C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H19N3O3S/c1-13-8-9-17-15(6-4-10-21-17)16(13)12-22-20(24)18-11-14-5-2-3-7-19(14)27(25,26)23-18/h2-10,18,23H,11-12H2,1H3,(H,22,24)
• InChIKey: TYMWSPZFMDZYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[(6-methylquinolin-5-yl)methyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.03082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3173785
• LogD (pH = 7.4): 2.3438036
• Log P: 2.3450634
• 摩尔折射率: 102.5461 cm^3
• 极化性: 41.40729 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.84
• LOG S: -3.55
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3