4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 344638
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(cc(cc1C)CN(Cc1occc1)CC=C)C)OC(=O)C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H23NO3/c1-5-8-20(13-18-7-6-9-22-18)12-17-10-14(2)19(15(3)11-17)23-16(4)21/h5-7,9-11H,1,8,12-13H2,2-4H3
• InChIKey: CMJXGYAZSNHMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[allyl(2-furylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9849755
• LogD (pH = 7.4): 3.656839
• Log P: 4.064716
• 摩尔折射率: 91.9817 cm^3
• 极化性: 35.23006 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.93
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 8