N-[2-(2-methoxyphenyl)ethyl]-2-[(prop-2-yn-1-yl)amino]acetamide

• ChemBase编号: 615109
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: C(#C)CNCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: C#CCNCC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C14H18N2O2/c1-3-9-15-11-14(17)16-10-8-12-6-4-5-7-13(12)18-2/h1,4-7,15H,8-11H2,2H3,(H,16,17)
• InChIKey: CLPAYINVLXMVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[(prop-2-yn-1-yl)amino]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-(prop-2-yn-1-ylamino)acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-(prop-2-yn-1-ylamino)acetamide

理论计算性质

JChem

• Acid pKa: 15.434659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3550539
• LogD (pH = 7.4): 0.32715353
• Log P: 0.7853844
• 摩尔折射率: 70.9079 cm^3
• 极化性: 27.371183 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.15
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8