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

• ChemBase编号: 434796
• 分子式: C27H26N2O2
• 平均质量: 410.50754
• 单一同位素质量: 410.19942808
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H26N2O2/c30-26(16-20-6-2-1-3-7-20)22-11-13-27-23(17-22)18-29(14-15-31-27)19-24-12-10-21-8-4-5-9-25(21)28-24/h1-13,17,26,30H,14-16,18-19H2
• InChIKey: XGFVALVIJVRVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8119202
• LogD (pH = 7.4): 4.802787
• Log P: 4.8545976
• 摩尔折射率: 122.9603 cm^3
• 极化性: 49.27409 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.13
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5