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

• ChemBase编号: 350927
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCO1
• InChI: InChI=1S/C19H19ClN2O4/c20-14-3-4-15(21-10-14)12-8-13-11-22(19(24)17-2-1-6-25-17)5-7-26-18(13)16(23)9-12/h3-4,8-10,17,23H,1-2,5-7,11H2
• InChIKey: WLWGIQCBMKTDDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4542055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3713498
• LogD (pH = 7.4): 2.3680604
• Log P: 2.3718555
• 摩尔折射率: 96.4988 cm^3
• 极化性: 38.7245 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2