N-methyl-4-{[(4-methylphenyl)amino]methyl}-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 468219
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: C(=O)(c1ccc(CNc2ccc(cc2)C)cc1)N(CC#C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CNc1ccc(cc1)C)CC#C
• InChI: InChI=1S/C19H20N2O/c1-4-13-21(3)19(22)17-9-7-16(8-10-17)14-20-18-11-5-15(2)6-12-18/h1,5-12,20H,13-14H2,2-3H3
• InChIKey: SGKBBWKJWQVYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(4-methylphenyl)amino]methyl}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-methyl-4-{[(4-methylphenyl)amino]methyl}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-methyl-4-{[(4-methylphenyl)amino]methyl}-N-prop-2-yn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1802073
• LogD (pH = 7.4): 3.209606
• Log P: 3.2099938
• 摩尔折射率: 92.3576 cm^3
• 极化性: 33.78062 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6