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

• ChemBase编号: 713385
• 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)Cc1cnccc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1cccnc1
• InChI: InChI=1S/C29H28N2O2/c32-29(28(23-9-3-1-4-10-23)24-11-5-2-6-12-24)25-13-14-27-26(18-25)21-31(16-17-33-27)20-22-8-7-15-30-19-22/h1-15,18-19,28-29,32H,16-17,20-21H2
• InChIKey: GJDNROXVPRTSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-[4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-[4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2,2-diphenyl-1-[4-(3-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): 3.473991
• LogD (pH = 7.4): 4.775042
• Log P: 4.8965755
• 摩尔折射率: 131.9709 cm^3
• 极化性: 51.315838 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: -4.76
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6