2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 774091
• 分子式: C16H18ClN3O3S
• 平均质量: 367.85042
• 单一同位素质量: 367.07574013
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C16H18ClN3O3S/c17-14-3-4-15(21)20(18-14)10-16(22)19(8-12-5-7-24-11-12)9-13-2-1-6-23-13/h3-5,7,11,13H,1-2,6,8-10H2
• InChIKey: GGRGTKQFLVHLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.542874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4045461
• LogD (pH = 7.4): 1.4045461
• Log P: 1.4045461
• 摩尔折射率: 93.3148 cm^3
• 极化性: 35.184532 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6