7-(5-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 693493
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCn1ncnc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCn1cncn1
• InChI: InChI=1S/C18H18ClN5O2/c19-15-1-2-16(21-9-15)13-7-14-10-23(3-4-24-12-20-11-22-24)5-6-26-18(14)17(25)8-13/h1-2,7-9,11-12,25H,3-6,10H2
• InChIKey: SLGLQYJCCYINCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98419577
• LogD (pH = 7.4): 2.1548698
• Log P: 2.2443902
• 摩尔折射率: 110.6544 cm^3
• 极化性: 38.982506 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.89
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4