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

• ChemBase编号: 391881
• 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)Cn2cncc2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1cncc1
• InChI: InChI=1S/C19H17ClN4O3/c20-15-1-2-16(22-9-15)13-7-14-10-24(5-6-27-19(14)17(25)8-13)18(26)11-23-4-3-21-12-23/h1-4,7-9,12,25H,5-6,10-11H2
• InChIKey: OWQMKJGGOFSHQI-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-imidazol-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-(imidazol-1-yl)ethanone
• 别名: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.455002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1836885
• LogD (pH = 7.4): 1.6448325
• Log P: 1.7080042
• 摩尔折射率: 100.1095 cm^3
• 极化性: 39.64182 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: 1.16
• LOG S: -3.0
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3