N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 857133
• 分子式: C17H18N2O2S2
• 平均质量: 346.46702
• 单一同位素质量: 346.08096983
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)c1cc2scnc2cc1
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)scn2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H18N2O2S2/c1-12-3-5-14(23-12)10-19(7-2-8-20)17(21)13-4-6-15-16(9-13)22-11-18-15/h3-6,9,11,20H,2,7-8,10H2,1H3
• InChIKey: MAUSFRUFSRPSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.064464
• LogD (pH = 7.4): 3.0645363
• Log P: 3.0645373
• 摩尔折射率: 93.717 cm^3
• 极化性: 36.455395 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6