N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 531501
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-13-9-16(21-24-13)18(23)22(4)10-17-19-14-6-5-12(3)8-15(14)20-17/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,20)
• InChIKey: QSLQAMDCDMXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.739434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8007414
• LogD (pH = 7.4): 3.0677142
• Log P: 3.0726247
• 摩尔折射率: 92.7144 cm^3
• 极化性: 35.791927 Å^3
• 极化表面积: 75.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.08
• 极化表面积: 75.02 Å^2