3,5-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 636173
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H17N3O4/c1-12-3-4-17-16(5-12)13(2)18(26-17)19(23)22(6-14-8-24-10-20-14)7-15-9-25-11-21-15/h3-5,8-11H,6-7H2,1-2H3
• InChIKey: IRDCYCSCDFJLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8728763
• LogD (pH = 7.4): 1.8728783
• Log P: 1.8728783
• 摩尔折射率: 93.3304 cm^3
• 极化性: 35.92261 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5