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

• ChemBase编号: 789318
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: O1c2c(OCC1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27NO4/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-18-15-26-19-5-3-4-6-20(19)27-18/h3-10,18,25H,11-15H2,1-2H3,(H,23,24)
• InChIKey: QVIPOWBNOCAEKW-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]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.981826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1451738
• LogD (pH = 7.4): 3.1451743
• Log P: 3.1451743
• 摩尔折射率: 104.844 cm^3
• 极化性: 40.494656 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7