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

• ChemBase编号: 734616
• 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)Cc1ncccc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1ccccn1
• InChI: InChI=1S/C29H28N2O2/c32-29(28(22-9-3-1-4-10-22)23-11-5-2-6-12-23)24-14-15-27-25(19-24)20-31(17-18-33-27)21-26-13-7-8-16-30-26/h1-16,19,28-29,32H,17-18,20-21H2
• InChIKey: FJGRVMOEMVXXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2396274
• LogD (pH = 7.4): 4.9541807
• Log P: 4.9780474
• 摩尔折射率: 131.4487 cm^3
• 极化性: 51.316708 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: -4.47
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6