2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 543204
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: N1(CC(=O)N2CCC(CC2)c2ccncc2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(CC(=O)N2CCC(CC2)c2ccncc2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C23H28ClN3O2/c1-2-21-15-26(14-19-3-4-20(24)13-22(19)29-21)16-23(28)27-11-7-18(8-12-27)17-5-9-25-10-6-17/h3-6,9-10,13,18,21H,2,7-8,11-12,14-16H2,1H3
• InChIKey: VYSJNDUIIUEELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 8-chloro-2-ethyl-4-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3607934
• LogD (pH = 7.4): 3.2687526
• Log P: 3.300498
• 摩尔折射率: 115.1714 cm^3
• 极化性: 44.936256 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3