N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 855960
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1oc2c(c1C)cc(cc2)C)(CC=C)O
• InChI: InChI=1S/C19H23NO3/c1-5-9-19(22,10-6-2)12-20-18(21)17-14(4)15-11-13(3)7-8-16(15)23-17/h5-8,11,22H,1-2,9-10,12H2,3-4H3,(H,20,21)
• InChIKey: MPQYTFLFMQWJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4867854
• LogD (pH = 7.4): 3.4867852
• Log P: 3.4867854
• 摩尔折射率: 92.5216 cm^3
• 极化性: 35.950874 Å^3
• 极化表面积: 62.47 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: 3.37
• LOG S: -5.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7