N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 557089
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14(2)17-11-16(21-25-17)19(24)22(3)13-18-20-9-10-23(18)12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: TWIZWRNOIBVNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-isopropyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.224249
• LogD (pH = 7.4): 2.7208211
• Log P: 2.7360094
• 摩尔折射率: 96.5488 cm^3
• 极化性: 36.051113 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6