2-(2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 666502
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(CN(Cc2occc2)CC=C)c(OCC(=O)O)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OCC(=O)O)Cc1ccco1
• InChI: InChI=1S/C17H19NO4/c1-2-9-18(12-15-7-5-10-21-15)11-14-6-3-4-8-16(14)22-13-17(19)20/h2-8,10H,1,9,11-13H2,(H,19,20)
• InChIKey: XMEHUABQPHXSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[allyl(2-furylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7965307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1263427
• LogD (pH = 7.4): -0.2799605
• Log P: 0.11866648
• 摩尔折射率: 83.3147 cm^3
• 极化性: 32.14721 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.95
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 9