2-(2-chlorophenoxy)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 333162
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)COc1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O3/c28-23-5-1-2-6-25(23)35-20-27(33)32-15-16-34-24-9-8-21(17-22(24)19-32)18-30-11-13-31(14-12-30)26-7-3-4-10-29-26/h1-10,17H,11-16,18-20H2
• InChIKey: FKRZVJORBGXEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(2-chlorophenoxy)acetyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.518347
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9740837
• LogD (pH = 7.4): 3.709555
• Log P: 3.9897106
• 摩尔折射率: 137.3809 cm^3
• 极化性: 52.684055 Å^3
• 极化表面积: 58.14 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: 3.61
• LOG S: -4.49
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6