4-(pyridin-2-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 610526
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ncccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1cccnc1
• InChI: InChI=1S/C20H19N3O2/c24-19-11-16(15-4-3-6-21-12-15)10-17-13-23(8-9-25-20(17)19)14-18-5-1-2-7-22-18/h1-7,10-12,24H,8-9,13-14H2
• InChIKey: PQBANLAMSMJJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(pyridin-2-ylmethyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6853211
• LogD (pH = 7.4): 2.28154
• Log P: 2.2997065
• 摩尔折射率: 95.9886 cm^3
• 极化性: 38.537823 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -0.23
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3