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

• ChemBase编号: 855892
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(onc1C)C)CNC(=O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCc1c(C)noc1C)CCC
• InChI: InChI=1S/C20H29N3O2/c1-5-11-23(12-6-2)14-17-7-9-18(10-8-17)20(24)21-13-19-15(3)22-25-16(19)4/h7-10H,5-6,11-14H2,1-4H3,(H,21,24)
• InChIKey: UPLNLHXDWNFBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(dipropylamino)methyl]benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(dipropylamino)methyl]benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[(dipropylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.703786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25574523
• LogD (pH = 7.4): 0.8857151
• Log P: 3.1675696
• 摩尔折射率: 102.9168 cm^3
• 极化性: 38.511364 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.2
• LOG S: -4.43
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 9