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

• ChemBase编号: 592066
• 分子式: C29H28N2O2
• 平均质量: 436.54482
• 单一同位素质量: 436.21507815
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C29H28N2O2/c1-21-5-2-3-7-27(21)23-10-8-22(9-11-23)19-31-15-16-33-28-13-12-24(17-26(28)20-31)29(32)25-6-4-14-30-18-25/h2-14,17-18,29,32H,15-16,19-20H2,1H3
• InChIKey: OJAQRYUDRSIYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(2-methylphenyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (4-{[4-(2-methylphenyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• 别名: {4-[(2'-methyl-4-biphenylyl)methyl]-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): 3.1451058
• LogD (pH = 7.4): 4.862941
• Log P: 5.2697845
• 摩尔折射率: 132.8267 cm^3
• 极化性: 52.71554 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.67
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5