3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 674784
• 分子式: C26H32F3N3O3
• 平均质量: 491.5457896
• 单一同位素质量: 491.23957656
• SMILES: C(c1cc(N2CCN(C(=O)CCN3Cc4c(OC(C3)CC)ccc(c4)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)c2cccc(c2)C(F)(F)F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H32F3N3O3/c1-3-22-18-30(17-19-15-23(34-2)7-8-24(19)35-22)10-9-25(33)32-13-11-31(12-14-32)21-6-4-5-20(16-21)26(27,28)29/h4-8,15-16,22H,3,9-14,17-18H2,1-2H3
• InChIKey: QQYXTDXXKNTYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• 别名: 2-ethyl-7-methoxy-4-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}propyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7427324
• LogD (pH = 7.4): 3.516708
• Log P: 4.3383665
• 摩尔折射率: 129.4228 cm^3
• 极化性: 48.636856 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4