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

• ChemBase编号: 766910
• 分子式: C19H17ClN2O2S
• 平均质量: 372.86848
• 单一同位素质量: 372.06992647
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1sccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cccs1
• InChI: InChI=1S/C19H17ClN2O2S/c20-15-3-4-17(21-10-15)13-8-14-11-22(12-16-2-1-7-25-16)5-6-24-19(14)18(23)9-13/h1-4,7-10,23H,5-6,11-12H2
• InChIKey: PNKOTHGKRJSDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7060668
• LogD (pH = 7.4): 4.1485143
• Log P: 4.3386836
• 摩尔折射率: 99.9904 cm^3
• 极化性: 39.93592 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.47
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3