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

• ChemBase编号: 437267
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: N1(c2c3c(ccn2)cccc3)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nccc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C23H19N3O2/c27-21-13-18(17-5-3-8-24-14-17)12-19-15-26(10-11-28-22(19)21)23-20-6-2-1-4-16(20)7-9-25-23/h1-9,12-14,27H,10-11,15H2
• InChIKey: YHWHVMJWWMBUDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8783386
• LogD (pH = 7.4): 3.8931563
• Log P: 3.968816
• 摩尔折射率: 109.1604 cm^3
• 极化性: 43.86682 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.601949
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4