2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol

• ChemBase编号: 352936
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-25(15-20-7-3-1-4-8-20)22-11-12-26-23(16-22)18-30(13-14-32-26)19-24-17-28-29-27(24)21-9-5-2-6-10-21/h1-12,16-17,25,31H,13-15,18-19H2,(H,28,29)
• InChIKey: LXZRPQKTPRFWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}ethanol
• 别名: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.110917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0236154
• LogD (pH = 7.4): 4.633622
• Log P: 4.9527307
• 摩尔折射率: 128.0128 cm^3
• 极化性: 50.391335 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -4.76
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6