1-[4-(1H-indol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol

• ChemBase编号: 339165
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c1(c[nH]c2c1cccc2)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H26N2O2/c29-25(14-19-6-2-1-3-7-19)20-10-11-26-21(15-20)17-28(12-13-30-26)18-22-16-27-24-9-5-4-8-23(22)24/h1-11,15-16,25,27,29H,12-14,17-18H2
• InChIKey: QYNPBKSUNWBJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.360399
• LogD (pH = 7.4): 4.1074347
• Log P: 4.714233
• 摩尔折射率: 120.6477 cm^3
• 极化性: 47.856606 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -5.0
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5