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

• ChemBase编号: 531186
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O2S/c23-17(12-5-6-15-16(9-12)25-11-20-15)19-7-8-22-18(24)14-4-2-1-3-13(14)10-21-22/h1-6,9-11H,7-8H2,(H,19,23)
• InChIKey: UXDPOGITFQTQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2297535
• LogD (pH = 7.4): 2.2298272
• Log P: 2.2298281
• 摩尔折射率: 96.209 cm^3
• 极化性: 36.403313 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.91
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4