N-[3-({[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 606321
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H20N4O5/c1-2-14(22)19-12-4-3-5-13(10-12)26-11-16(24)18-8-9-21-17(25)7-6-15(23)20-21/h3-7,10H,2,8-9,11H2,1H3,(H,18,24)(H,19,22)(H,20,23)
• InChIKey: LBQVVKHASHPOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-{[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.222412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.51327926
• LogD (pH = 7.4): -0.5138506
• Log P: -0.5132719
• 摩尔折射率: 94.3937 cm^3
• 极化性: 35.22215 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.66
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 8