4-[(dipropylamino)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 615878
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nonc1C)CN(C(=O)c1ccc(CN(CCC)CCC)cc1)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(Cc1nonc1C)C)CCC
• InChI: InChI=1S/C19H28N4O2/c1-5-11-23(12-6-2)13-16-7-9-17(10-8-16)19(24)22(4)14-18-15(3)20-25-21-18/h7-10H,5-6,11-14H2,1-4H3
• InChIKey: HSDGRIIDVJUVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9251668
• LogD (pH = 7.4): 0.2192766
• Log P: 2.497456
• 摩尔折射率: 101.0702 cm^3
• 极化性: 37.724667 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9