N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 393217
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2c(s1)cccc2)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nc2c(s1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C15H16N4O2S/c1-18-7-6-16-13(18)10-19(8-9-20)15(21)14-17-11-4-2-3-5-12(11)22-14/h2-7,20H,8-10H2,1H3
• InChIKey: HZWGFKUSDFFBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45320895
• LogD (pH = 7.4): 0.98409474
• Log P: 1.0017527
• 摩尔折射率: 83.5611 cm^3
• 极化性: 32.80466 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.5
• LOG S: -2.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5