6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 381960
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C19H24N4O5/c1-27-14-5-3-13(4-6-14)9-22-10-15(28-2)11-23(12-18(22)25)19(26)16-7-8-17(24)21-20-16/h3-6,15H,7-12H2,1-2H3,(H,21,24)
• InChIKey: MAOUGPVDKWVFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29583493
• LogD (pH = 7.4): -0.29585665
• Log P: -0.29583463
• 摩尔折射率: 100.2986 cm^3
• 极化性: 38.62426 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.54
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 3