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

• ChemBase编号: 414619
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1)OCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H28N2O3/c32-29(25-9-5-13-30-18-25)24-11-12-28-26(17-24)20-31(14-15-33-28)19-23-8-4-10-27(16-23)34-21-22-6-2-1-3-7-22/h1-13,16-18,29,32H,14-15,19-21H2
• InChIKey: FEEJENDUEHBAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9936576
• LogD (pH = 7.4): 4.4886203
• Log P: 4.6759396
• 摩尔折射率: 133.7251 cm^3
• 极化性: 52.035007 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7