2-methoxy-3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 323097
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(N2CC(CNC(=O)c3c(c(ccc3)C)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1c(C)cccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-5-4-6-16(18(13)26-3)19(25)20-10-14-7-8-23(12-14)15-9-17(24)22(2)21-11-15/h4-6,9,11,14H,7-8,10,12H2,1-3H3,(H,20,25)
• InChIKey: PLDQBVIPWSVECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-3-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-methoxy-3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.25011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89986336
• LogD (pH = 7.4): 0.89986414
• Log P: 0.8998642
• 摩尔折射率: 101.6705 cm^3
• 极化性: 37.258713 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5