N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 527575
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C(#Cc1cc(C(=O)NCCC2Oc3c(OC2)cccc3)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H23NO4/c1-22(2,25)12-10-16-6-5-7-17(14-16)21(24)23-13-11-18-15-26-19-8-3-4-9-20(19)27-18/h3-9,14,18,25H,11,13,15H2,1-2H3,(H,23,24)
• InChIKey: OAPKWDVHGIMOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.673902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8857882
• LogD (pH = 7.4): 2.885788
• Log P: 2.8857882
• 摩尔折射率: 101.1199 cm^3
• 极化性: 39.465736 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.11
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6