5-(dimethylamino)-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 583397
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)18-13-19(25)24(21-14-18)15-20(26)23-11-6-9-17(10-12-23)16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3
• InChIKey: CYVKFMNRKMAKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4364768
• LogD (pH = 7.4): 1.4364771
• Log P: 1.4364771
• 摩尔折射率: 103.6386 cm^3
• 极化性: 38.6917 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4