2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 705326
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-22(16-19-11-10-17-6-4-5-9-20(17)19)24-14-15-26-23(28)13-12-21(25-26)18-7-2-1-3-8-18/h1-9,12-13,19H,10-11,14-16H2,(H,24,27)
• InChIKey: VGAWHGBAVLVHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.66726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2210443
• LogD (pH = 7.4): 3.2210445
• Log P: 3.2210445
• 摩尔折射率: 110.1042 cm^3
• 极化性: 41.53449 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6