N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 395855
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S1(=O)(=O)NC(C(=O)NCCc2nc3c([nH]2)cc(cc3)OC)Cc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H20N4O4S/c1-27-13-6-7-14-15(11-13)22-18(21-14)8-9-20-19(24)16-10-12-4-2-3-5-17(12)28(25,26)23-16/h2-7,11,16,23H,8-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SSZADQFNYWKQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.022525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.75162435
• LogD (pH = 7.4): 1.1044425
• Log P: 1.1127534
• 摩尔折射率: 102.9837 cm^3
• 极化性: 41.72337 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.55
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 5