3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 508142
• 分子式: C24H32ClN5O2
• 平均质量: 457.99618
• 单一同位素质量: 457.22445297
• SMILES: c1(N2CCN(C(=O)CCN3Cc4c(OC(C3)CC)cc(cc4)Cl)CC2)nc(cnc1C)C
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)c2nc(C)cnc2C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C24H32ClN5O2/c1-4-21-16-28(15-19-5-6-20(25)13-22(19)32-21)8-7-23(31)29-9-11-30(12-10-29)24-18(3)26-14-17(2)27-24/h5-6,13-14,21H,4,7-12,15-16H2,1-3H3
• InChIKey: XUZKONKXOAZKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 8-chloro-4-{3-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-3-oxopropyl}-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4787796
• LogD (pH = 7.4): 2.179656
• Log P: 2.6440868
• 摩尔折射率: 126.9734 cm^3
• 极化性: 48.727844 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4