2-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 469864
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H18N4O2S/c1-14-23-18-8-7-16(13-19(18)28-14)21(27)22-11-12-25-20(26)10-9-17(24-25)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,27)
• InChIKey: UUZYFNAFJJQBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.658897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7223237
• LogD (pH = 7.4): 2.7228794
• Log P: 2.7228866
• 摩尔折射率: 109.1756 cm^3
• 极化性: 41.812115 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5