2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 686547
• 分子式: C17H15ClF3N3O3
• 平均质量: 401.7675096
• 单一同位素质量: 401.0754037
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)O)OCCN(C1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H15ClF3N3O3/c18-12-5-11(17(19,20)21)7-23-15(12)9-3-10-8-24(14(26)6-22)1-2-27-16(10)13(25)4-9/h3-5,7,25H,1-2,6,8,22H2
• InChIKey: CZKRPRWZWDQDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-glycyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.428447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60367966
• LogD (pH = 7.4): 1.0772284
• Log P: 1.6872183
• 摩尔折射率: 92.0925 cm^3
• 极化性: 35.920334 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 2.18
• LOG S: -3.99
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2