1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 537732
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H17ClN4O3/c20-15-2-3-16(21-10-15)13-8-14-11-23(6-7-27-19(14)17(25)9-13)18(26)12-24-5-1-4-22-24/h1-5,8-10,25H,6-7,11-12H2
• InChIKey: SWZZIFJNSIXZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 7-(5-chloropyridin-2-yl)-4-(1H-pyrazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0300403
• LogD (pH = 7.4): 2.0268617
• Log P: 2.0306582
• 摩尔折射率: 111.1614 cm^3
• 极化性: 39.636227 Å^3
• 极化表面积: 80.48 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: 1.54
• LOG S: -3.32
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3