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

• ChemBase编号: 636219
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccco1
• InChI: InChI=1S/C19H17ClN2O3/c20-15-3-4-17(21-10-15)13-8-14-11-22(12-16-2-1-6-24-16)5-7-25-19(14)18(23)9-13/h1-4,6,8-10,23H,5,7,11-12H2
• InChIKey: HKMWYFVJXQUJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.456519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3240404
• LogD (pH = 7.4): 3.4135768
• Log P: 3.4860487
• 摩尔折射率: 95.4914 cm^3
• 极化性: 38.148853 Å^3
• 极化表面积: 58.73 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: 2.48
• LOG S: -2.91
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3