{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 777939
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H25NO3/c1-24-21-11-17-4-2-3-16(17)10-19(21)13-22-7-8-25-20-6-5-15(14-23)9-18(20)12-22/h5-6,9-11,23H,2-4,7-8,12-14H2,1H3
• InChIKey: DUHCTKUBNCNZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7698375
• LogD (pH = 7.4): 3.2101107
• Log P: 3.392584
• 摩尔折射率: 99.8678 cm^3
• 极化性: 38.369537 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.23
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4