1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 829999
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c12c(noc2CCN(C1)C(=O)CN1Cc2c(OCC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H22FN3O3/c24-19-7-3-2-6-17(19)23-18-14-27(10-9-21(18)30-25-23)22(28)15-26-11-12-29-20-8-4-1-5-16(20)13-26/h1-8H,9-15H2
• InChIKey: WFPWGGPKCNTUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 4-{2-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.790428
• LogD (pH = 7.4): 2.662478
• Log P: 2.6998236
• 摩尔折射率: 111.1278 cm^3
• 极化性: 43.196316 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3