6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 616667
• 分子式: C28H34N4O5
• 平均质量: 506.59336
• 单一同位素质量: 506.25292021
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C28H34N4O5/c1-36-24-9-5-8-22(16-24)20-37-25-17-31(15-14-21-6-3-2-4-7-21)28(35)19-32(18-25)27(34)13-11-23-10-12-26(33)30-29-23/h2-9,16,25H,10-15,17-20H2,1H3,(H,30,33)
• InChIKey: LYAVSKHAYSJQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-4-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.582528
• LogD (pH = 7.4): 1.5825552
• Log P: 1.5825683
• 摩尔折射率: 138.7646 cm^3
• 极化性: 53.66693 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.87
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 9