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

• ChemBase编号: 422176
• 分子式: C24H26F3N3O3
• 平均质量: 461.4767496
• 单一同位素质量: 461.19262637
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O3/c1-17(31)29-9-7-28(8-10-29)15-18-5-6-22-20(13-18)16-30(11-12-33-22)23(32)19-3-2-4-21(14-19)24(25,26)27/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: VONTYGDTGPTVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[3-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[3-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(trifluoromethyl)benzoyl]-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): 1.4009517
• LogD (pH = 7.4): 2.4917383
• Log P: 2.5597744
• 摩尔折射率: 118.8743 cm^3
• 极化性: 44.177387 Å^3
• 极化表面积: 53.09 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: 3.15
• LOG S: -3.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3