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

• ChemBase编号: 693155
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCn1cncc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCn1cncc1
• InChI: InChI=1S/C19H19ClN4O2/c20-16-1-2-17(22-11-16)14-9-15-12-23(5-6-24-4-3-21-13-24)7-8-26-19(15)18(25)10-14/h1-4,9-11,13,25H,5-8,12H2
• InChIKey: KJISCFCEGZWJJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.459386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89478934
• LogD (pH = 7.4): 2.3755848
• Log P: 2.6082559
• 摩尔折射率: 100.4284 cm^3
• 极化性: 39.863144 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.6
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4