2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 5938
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: O=C(c1oc(N)nc1)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: Nc1ncc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)
• InChIKey: KIJXWOGFYAWTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide
• 别名: 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE

登记号

• PubChem SID: 160969363; 99444786
• PubChem CID: 25271555

理论计算性质

JChem

• Acid pKa: 13.597885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.43738
• LogD (pH = 7.4): 2.4374006
• Log P: 2.437401
• 摩尔折射率: 88.9156 cm^3
• 极化性: 33.15262 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -3.63
• 溶解度: 7.17e-02 g/l

详细说明

DrugBank - DB08315

Drug information: experimental