N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 488735
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C20H23NO4/c1-14(2)13-25-17-6-4-5-16(12-17)20(23)21-10-9-15-7-8-19(24-3)18(22)11-15/h4-8,11-12,22H,1,9-10,13H2,2-3H3,(H,21,23)
• InChIKey: YOUVBCDFMGYFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 9.900681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4163826
• LogD (pH = 7.4): 3.4150398
• Log P: 3.4163997
• 摩尔折射率: 97.7527 cm^3
• 极化性: 37.35816 Å^3
• 极化表面积: 67.79 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: 2
• Log P: 3.52
• LOG S: -4.69
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8