5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride

• ChemBase编号: 261863
• 分子式: C13H13ClN2O2S
• 平均质量: 296.77252
• 单一同位素质量: 296.03862635
• SMILES: s1c(C(=O)N)ccc1c1cc2NCCOc2cc1.Cl
• Canonical SMILES: NC(=O)c1ccc(s1)c1ccc2c(c1)NCCO2.Cl
• InChI: InChI=1S/C13H12N2O2S.ClH/c14-13(16)12-4-3-11(18-12)8-1-2-10-9(7-8)15-5-6-17-10;/h1-4,7,15H,5-6H2,(H2,14,16);1H
• InChIKey: WZYUTBOZCZXKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride
• IUPAC传统名: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride
• 别名: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride

登记号

• MDL号: MFCD12913011
• PubChem SID: 164317773
• PubChem CID: 45791916

理论计算性质

• Acid pKa: 14.05764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5078245
• LogD (pH = 7.4): 1.5240698
• Log P: 1.5242809
• 摩尔折射率: 71.6346 cm^3
• 极化性: 27.548018 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.093

产品相关信息

• 纯度: 95%