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

• ChemBase编号: 404702
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccccn1
• InChI: InChI=1S/C20H18ClN3O2/c21-16-4-5-18(23-11-16)14-9-15-12-24(13-17-3-1-2-6-22-17)7-8-26-20(15)19(25)10-14/h1-6,9-11,25H,7-8,12-13H2
• InChIKey: WIBDPWQSQINROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.786529
• LogD (pH = 7.4): 3.2739902
• Log P: 3.2896016
• 摩尔折射率: 100.4214 cm^3
• 极化性: 40.389168 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: 1.83
• LOG S: -1.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3