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

• ChemBase编号: 667242
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12(2)9-13-10-16(24-20-13)18(23)21(3)11-17-19-14-7-5-6-8-15(14)22(17)4/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: PKMYNEXJNZFKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3335867
• LogD (pH = 7.4): 2.4255326
• Log P: 2.4268525
• 摩尔折射率: 92.3641 cm^3
• 极化性: 35.788166 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5