3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide

• ChemBase编号: 313602
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)CCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: CN(C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)Cc1cnc2n1cccc2
• InChI: InChI=1S/C27H27FN4O2/c1-30(18-21-16-29-26-12-6-7-14-32(21)26)27(33)13-15-31-17-20-8-2-5-11-24(20)34-25(19-31)22-9-3-4-10-23(22)28/h2-12,14,16,25H,13,15,17-19H2,1H3
• InChIKey: LFHXQEWDETTZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18478276
• LogD (pH = 7.4): 2.5181334
• Log P: 3.2985718
• 摩尔折射率: 130.3622 cm^3
• 极化性: 49.52715 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6