N-(1,3-benzoxazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 589374
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N(Cc2nc3c(o2)cccc3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C16H17N3O3/c1-4-13-17-10(2)15(22-13)16(20)19(3)9-14-18-11-7-5-6-8-12(11)21-14/h5-8H,4,9H2,1-3H3
• InChIKey: CUMJRBQTHREMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2323596
• LogD (pH = 7.4): 1.2323606
• Log P: 1.2323606
• 摩尔折射率: 79.7805 cm^3
• 极化性: 31.303947 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.37
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3