2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide

• ChemBase编号: 603128
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N(C(=O)c1ccc(CN(CCC)CCC)cc1)(C(C(=O)NC)(C)C)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(C(C(=O)NC)(C)C)C)CCC
• InChI: InChI=1S/C20H33N3O2/c1-7-13-23(14-8-2)15-16-9-11-17(12-10-16)18(24)22(6)20(3,4)19(25)21-5/h9-12H,7-8,13-15H2,1-6H3,(H,21,25)
• InChIKey: ZHKNCMXFFLCQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide
• IUPAC传统名: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-4-[(dipropylamino)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.371819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.554825
• LogD (pH = 7.4): 0.5908013
• Log P: 2.8675425
• 摩尔折射率: 104.0284 cm^3
• 极化性: 39.83101 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9