3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

• ChemBase编号: 545183
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H27NO5/c1-22(2,25)8-7-15-5-4-6-16(11-15)21(24)23-14-17-12-19-20(13-18(17)26-3)28-10-9-27-19/h4-6,11-13,25H,7-10,14H2,1-3H3,(H,23,24)
• InChIKey: JIEPJTIEGXURFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.42
• 极化表面积: 77.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.82785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7905283
• LogD (pH = 7.4): 2.7905283
• Log P: 2.7905283
• 摩尔折射率: 107.2952 cm^3
• 极化性: 41.176033 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7