5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase编号: 846729
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)c(ccc(c1)C)NC
• Canonical SMILES: CCCN(C(=O)c1cc(C)ccc1NC)CC#Cc1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-4-14-23(15-8-11-18-9-6-5-7-10-18)21(24)19-16-17(2)12-13-20(19)22-3/h5-7,9-10,12-13,16,22H,4,14-15H2,1-3H3
• InChIKey: IKJIOXMQRXUUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC传统名: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• 别名: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9830213
• LogD (pH = 7.4): 4.9850593
• Log P: 4.985085
• 摩尔折射率: 99.6819 cm^3
• 极化性: 37.46637 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7