1-{4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase编号: 546974
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1nc2ccccc2nc1C)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-19-25(29-24-10-6-5-9-23(24)28-19)18-30-13-14-32-27-12-11-21(16-22(27)17-30)26(31)15-20-7-3-2-4-8-20/h2-12,16,26,31H,13-15,17-18H2,1H3
• InChIKey: QNBUFURUVKAGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{4-[(3-methylquinoxalin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• 别名: 1-{4-[(3-methyl-2-quinoxalinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.356651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.242264
• LogD (pH = 7.4): 4.1165657
• Log P: 4.1541457
• 摩尔折射率: 125.0229 cm^3
• 极化性: 50.11693 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5