5-(dimethylamino)-2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 562258
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N4O2/c1-13-6-7-16-14(9-13)5-4-8-21(16)18(24)12-22-17(23)10-15(11-19-22)20(2)3/h6-7,9-11H,4-5,8,12H2,1-3H3
• InChIKey: ACILFUQDKLYFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.562102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3765557
• LogD (pH = 7.4): 1.3765264
• Log P: 1.3765563
• 摩尔折射率: 94.9814 cm^3
• 极化性: 34.92201 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3