2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}acetamide

• ChemBase编号: 672617
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1c2oc3c(c2ccc1)CCCC3
• Canonical SMILES: O=C(Nc1cccc2c1oc1c2CCCC1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H22N4O3/c1-23(2)13-10-19(26)24(21-11-13)12-18(25)22-16-8-5-7-15-14-6-3-4-9-17(14)27-20(15)16/h5,7-8,10-11H,3-4,6,9,12H2,1-2H3,(H,22,25)
• InChIKey: XTGMUTFYTPLORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.285211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8900821
• LogD (pH = 7.4): 1.890028
• Log P: 1.8900828
• 摩尔折射率: 105.2685 cm^3
• 极化性: 39.22135 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4