N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase编号: 376483
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N4O4/c1-20(2)13-8-17(23)22(19-9-13)11-18(24)21(3)10-14-12-25-15-6-4-5-7-16(15)26-14/h4-9,14H,10-12H2,1-3H3
• InChIKey: YILRWXOJCYOEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.622539
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09533962
• LogD (pH = 7.4): 0.0953397
• Log P: 0.09533971
• 摩尔折射率: 96.9686 cm^3
• 极化性: 36.415123 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5