N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 850725
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)ON=C(C1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)13-8-15(23-20-13)17(22)21(4)9-16-18-12-6-5-11(3)7-14(12)19-16/h5-7,10,15H,8-9H2,1-4H3,(H,18,19)
• InChIKey: AIOFNELDIZDQPK-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]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3233013
• LogD (pH = 7.4): 2.5982382
• Log P: 2.6032524
• 摩尔折射率: 87.1773 cm^3
• 极化性: 34.87507 Å^3
• 极化表面积: 70.58 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: 2.77
• LOG S: -3.86
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4