N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 472045
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C21H21N3O3/c1-24(21(26)14-10-17-9-13-20(25)23-22-17)15-16-7-11-19(12-8-16)27-18-5-3-2-4-6-18/h2-9,11-13H,10,14-15H2,1H3,(H,23,25)
• InChIKey: XNJILPQLSKDHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.393131
• LogD (pH = 7.4): 2.3928313
• Log P: 2.3931348
• 摩尔折射率: 103.7997 cm^3
• 极化性: 39.399364 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7