N-[2-(5-methylthiophen-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 732888
• 分子式: C16H18N2O3S2
• 平均质量: 350.45572
• 单一同位素质量: 350.07588445
• SMILES: S1(=O)(=O)NC(C(=O)NCCc2sc(cc2)C)Cc2c1cccc2
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C16H18N2O3S2/c1-11-6-7-13(22-11)8-9-17-16(19)14-10-12-4-2-3-5-15(12)23(20,21)18-14/h2-7,14,18H,8-10H2,1H3,(H,17,19)
• InChIKey: AMXLELQOYDHFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5213795
• LogD (pH = 7.4): 2.5204916
• Log P: 2.5213907
• 摩尔折射率: 90.3952 cm^3
• 极化性: 35.335903 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4