4-[(dimethylamino)methyl]-N,N-bis(1,3-oxazol-4-ylmethyl)benzamide

• ChemBase编号: 317756
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N(C(=O)c1ccc(CN(C)C)cc1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N(Cc1ncoc1)Cc1ncoc1)C
• InChI: InChI=1S/C18H20N4O3/c1-21(2)7-14-3-5-15(6-4-14)18(23)22(8-16-10-24-12-19-16)9-17-11-25-13-20-17/h3-6,10-13H,7-9H2,1-2H3
• InChIKey: LWSBGMSYYKRZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N,N-bis(1,3-oxazol-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N,N-bis(1,3-oxazol-4-ylmethyl)benzamide
• 别名: 4-[(dimethylamino)methyl]-N,N-bis(1,3-oxazol-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2565553
• LogD (pH = 7.4): -0.52880764
• Log P: 0.7083078
• 摩尔折射率: 93.0721 cm^3
• 极化性: 35.058105 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.56
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7