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

• ChemBase编号: 505251
• 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)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C24H26N2O2/c1-2-18-5-7-19(8-6-18)16-26-12-13-28-23-10-9-20(14-22(23)17-26)24(27)21-4-3-11-25-15-21/h3-11,14-15,24,27H,2,12-13,16-17H2,1H3
• InChIKey: KTQQJKFVOLRJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-ethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[(4-ethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: [4-(4-ethylbenzyl)-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): 2.0508158
• LogD (pH = 7.4): 3.7254426
• Log P: 4.0671277
• 摩尔折射率: 112.2915 cm^3
• 极化性: 43.531956 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.28
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4