5-[methyl(2-phenylethyl)amino]-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 468439
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N1CCCOCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC(=O)N1CCOCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-22(10-8-17-6-3-2-4-7-17)18-14-19(25)24(21-15-18)16-20(26)23-9-5-12-27-13-11-23/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: CIUIGCSSYRWFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.592907
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57531255
• LogD (pH = 7.4): 0.57531285
• Log P: 0.57531285
• 摩尔折射率: 105.5595 cm^3
• 极化性: 39.321857 Å^3
• 极化表面积: 65.45 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: 1.58
• LOG S: -3.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6