2-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 391675
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1c2c3c(C(=O)OCc3cc1)ccc2
• Canonical SMILES: O=C1OCc2c3c1cccc3c(cc2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C22H21N3O3/c26-20-11-17(24-9-2-1-3-10-24)12-23-25(20)13-15-7-8-16-14-28-22(27)19-6-4-5-18(15)21(16)19/h4-8,11-12H,1-3,9-10,13-14H2
• InChIKey: VPBYCDVFBUTZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7213464
• LogD (pH = 7.4): 2.7213466
• Log P: 2.7213466
• 摩尔折射率: 108.3365 cm^3
• 极化性: 41.30432 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3