2-hydroxy-3-methoxy-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 566880
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)c(c(OC)ccc1)O
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1O)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C20H19NO3/c1-3-14-21(15-8-11-16-9-5-4-6-10-16)20(23)17-12-7-13-18(24-2)19(17)22/h3-7,9-10,12-13,22H,1,14-15H2,2H3
• InChIKey: KVFRMVVSRNDWNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7034025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.389299
• LogD (pH = 7.4): 4.3686647
• Log P: 4.389569
• 摩尔折射率: 92.7811 cm^3
• 极化性: 35.58023 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.79
• LOG S: -3.93
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7