2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 528463
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: C(#Cc1ccccc1)CN(C(=O)CNC)CC=C
• Canonical SMILES: CNCC(=O)N(CC#Cc1ccccc1)CC=C
• InChI: InChI=1S/C15H18N2O/c1-3-11-17(15(18)13-16-2)12-7-10-14-8-5-4-6-9-14/h3-6,8-9,16H,1,11-13H2,2H3
• InChIKey: KAGJWRBXCAVCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.11998
• LogD (pH = 7.4): 0.43238518
• Log P: 1.8550813
• 摩尔折射率: 71.8008 cm^3
• 极化性: 28.30592 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7