7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 760010
• 分子式: C15H12ClF3N2O2
• 平均质量: 344.7161896
• 单一同位素质量: 344.05393997
• SMILES: C(c1cc(c(c2cc3c(c(c2)O)OCCNC3)nc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1c1cc(O)c2c(c1)CNCCO2)C(F)(F)F
• InChI: InChI=1S/C15H12ClF3N2O2/c16-11-5-10(15(17,18)19)7-21-13(11)8-3-9-6-20-1-2-23-14(9)12(22)4-8/h3-5,7,20,22H,1-2,6H2
• InChIKey: AIPAWNGNGOIWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• 别名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.4648285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46869045
• LogD (pH = 7.4): 2.1653395
• Log P: 2.9528804
• 摩尔折射率: 79.1669 cm^3
• 极化性: 30.963263 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.2
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 1