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

• ChemBase编号: 505835
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCCc1cscn1
• InChI: InChI=1S/C15H19N5O3S/c21-14(16-2-1-12-10-24-11-17-12)9-20-15(22)7-13(8-18-20)19-3-5-23-6-4-19/h7-8,10-11H,1-6,9H2,(H,16,21)
• InChIKey: QDXGRYKKZGQQTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0199958
• LogD (pH = 7.4): -1.0197104
• Log P: -1.0197067
• 摩尔折射率: 90.428 cm^3
• 极化性: 33.607697 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: -2.23
• LOG S: -1.15
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6