2-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 509301
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H21N3O3/c1-22-18(24)8-7-16(21-22)19(25)23-13-4-10-20(12-14-23)11-9-15-5-2-3-6-17(15)26-20/h2-3,5-9,11H,4,10,12-14H2,1H3
• InChIKey: MKBVNOXEVHHKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridazin-3-one
• 别名: 2-methyl-6-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9812676
• LogD (pH = 7.4): 1.9812677
• Log P: 1.9812677
• 摩尔折射率: 100.1362 cm^3
• 极化性: 37.342022 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1