2,2-diphenyl-1-[4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase编号: 862389
• 分子式: C29H28N2O2
• 平均质量: 436.54482
• 单一同位素质量: 436.21507815
• SMILES: c12cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCCN(C1)Cc1ccncc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1ccncc1
• InChI: InChI=1S/C29H28N2O2/c32-29(28(23-7-3-1-4-8-23)24-9-5-2-6-10-24)25-11-12-27-26(19-25)21-31(17-18-33-27)20-22-13-15-30-16-14-22/h1-16,19,28-29,32H,17-18,20-21H2
• InChIKey: AGBINIKUZYEYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.013146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.381924
• LogD (pH = 7.4): 4.7499933
• Log P: 4.8965755
• 摩尔折射率: 131.9709 cm^3
• 极化性: 51.315575 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 4.51
• LOG S: -4.05
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6