4-[(dipropylamino)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 672171
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(C(c1ccon1)C)C)CCC
• InChI: InChI=1S/C20H29N3O2/c1-5-12-23(13-6-2)15-17-7-9-18(10-8-17)20(24)22(4)16(3)19-11-14-25-21-19/h7-11,14,16H,5-6,12-13,15H2,1-4H3
• InChIKey: BIIKFYFNCYOFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-(1-isoxazol-3-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28802267
• LogD (pH = 7.4): 1.4329085
• Log P: 3.7105503
• 摩尔折射率: 102.044 cm^3
• 极化性: 38.669334 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.29
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9