2-amino-N-[1-(4-hydroxyphenyl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 862229
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(sc2c1c(cc(C(=O)NC(c1ccc(cc1)O)C)c2)C)N
• Canonical SMILES: Oc1ccc(cc1)C(NC(=O)c1cc(C)c2c(c1)sc(n2)N)C
• InChI: InChI=1S/C17H17N3O2S/c1-9-7-12(8-14-15(9)20-17(18)23-14)16(22)19-10(2)11-3-5-13(21)6-4-11/h3-8,10,21H,1-2H3,(H2,18,20)(H,19,22)
• InChIKey: YPBSIESYNUCOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(4-hydroxyphenyl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[1-(4-hydroxyphenyl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[1-(4-hydroxyphenyl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485693
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3618062
• LogD (pH = 7.4): 3.390065
• Log P: 3.3940165
• 摩尔折射率: 91.331 cm^3
• 极化性: 35.222824 Å^3
• 极化表面积: 88.24 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: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.31
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3