4-(6-methylpyridazin-3-yl)-N-[3-(propan-2-yl)phenyl]morpholine-2-carboxamide

• ChemBase编号: 585229
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2nnc(cc2)C)CC(C(=O)Nc2cc(C(C)C)ccc2)OCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCOC(C1)C(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)15-5-4-6-16(11-15)20-19(24)17-12-23(9-10-25-17)18-8-7-14(3)21-22-18/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: OUTHLUUVJDCTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridazin-3-yl)-N-[3-(propan-2-yl)phenyl]morpholine-2-carboxamide
• IUPAC传统名: N-(3-isopropylphenyl)-4-(6-methylpyridazin-3-yl)morpholine-2-carboxamide
• 别名: N-(3-isopropylphenyl)-4-(6-methyl-3-pyridazinyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.804996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7299438
• LogD (pH = 7.4): 2.7600262
• Log P: 2.760425
• 摩尔折射率: 100.4705 cm^3
• 极化性: 36.858345 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4