N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-propanamidobenzamide

• ChemBase编号: 326193
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2cc(NC(=O)CC)ccc2)cnn(c1=O)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H27N5O4/c1-3-19(27)24-16-6-4-5-15(11-16)21(29)22-8-7-18-14-26(9-10-30-18)17-12-20(28)25(2)23-13-17/h4-6,11-13,18H,3,7-10,14H2,1-2H3,(H,22,29)(H,24,27)
• InChIKey: DAJROYTUYDKAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-propanamidobenzamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-3-propanamidobenzamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-(propionylamino)benzamide

理论计算性质

JChem

• 摩尔折射率: 115.7159 cm^3
• 极化性: 42.26073 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.7838335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3178351
• LogD (pH = 7.4): 0.31783605
• Log P: 0.31783623

Provided by Chembridge

• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.8