{4-[(3,4-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase编号: 497216
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: OC(c1cccnc1)c1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H26N2O2/c1-17-5-6-19(12-18(17)2)15-26-10-11-28-23-8-7-20(13-22(23)16-26)24(27)21-4-3-9-25-14-21/h3-9,12-14,24,27H,10-11,15-16H2,1-2H3
• InChIKey: WHARJUIFSFEMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.020529
• LogD (pH = 7.4): 3.7350717
• Log P: 4.13598
• 摩尔折射率: 112.7317 cm^3
• 极化性: 43.45333 Å^3
• 极化表面积: 45.59 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: 3.49
• LOG S: -4.34
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4