N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 407059
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c1-23(18-11-16-7-3-4-8-17(16)12-18)21(27)15-25-20(26)13-19(14-22-25)24-9-5-2-6-10-24/h3-4,7-8,13-14,18H,2,5-6,9-12,15H2,1H3
• InChIKey: LUQXNSIYBONJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.683875
• LogD (pH = 7.4): 1.6838753
• Log P: 1.6838753
• 摩尔折射率: 106.7414 cm^3
• 极化性: 39.80299 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4