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

• ChemBase编号: 548353
• 分子式: C19H19ClN2O5
• 平均质量: 390.81756
• 单一同位素质量: 390.0982494
• SMILES: N1(C(=O)C2OCCOC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1COCCO1
• InChI: InChI=1S/C19H19ClN2O5/c20-14-1-2-15(21-9-14)12-7-13-10-22(3-4-27-18(13)16(23)8-12)19(24)17-11-25-5-6-26-17/h1-2,7-9,17,23H,3-6,10-11H2
• InChIKey: IEZINTXPMYJFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1,4-dioxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1,4-dioxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(1,4-dioxan-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.747052
• LogD (pH = 7.4): 1.7437625
• Log P: 1.7475576
• 摩尔折射率: 98.0323 cm^3
• 极化性: 39.44216 Å^3
• 极化表面积: 81.12 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.05
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 2