4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 531981
• 分子式: C28H26N2O2
• 平均质量: 422.51824
• 单一同位素质量: 422.19942808
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C28H26N2O2/c1-20-5-2-3-7-26(20)22-10-8-21(9-11-22)18-30-13-14-32-28-25(19-30)15-24(16-27(28)31)23-6-4-12-29-17-23/h2-12,15-17,31H,13-14,18-19H2,1H3
• InChIKey: WPZLNMJCCOORFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2'-methyl-4-biphenylyl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6065855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6669836
• LogD (pH = 7.4): 5.2934737
• Log P: 5.596554
• 摩尔折射率: 128.8451 cm^3
• 极化性: 52.291985 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.5
• LOG S: -5.75
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4