N-(1,3-benzothiazol-6-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 621736
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C17H17N5O3S/c23-16(20-12-1-2-14-15(7-12)26-11-18-14)10-22-17(24)8-13(9-19-22)21-3-5-25-6-4-21/h1-2,7-9,11H,3-6,10H2,(H,20,23)
• InChIKey: QVYGYNAGEKBSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-6-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1,3-benzothiazol-6-yl)-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-1,3-benzothiazol-6-yl-2-(4-morpholin-4-yl-6-oxopyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.676585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43616235
• LogD (pH = 7.4): 0.43631202
• Log P: 0.4363371
• 摩尔折射率: 99.0589 cm^3
• 极化性: 37.344395 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4