1-[4-({4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 427711
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: c1(c(c(ccc1F)F)F)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H26F3N3O2/c1-16(30)29-8-6-27(7-9-29)13-17-2-5-22-18(12-17)14-28(10-11-31-22)15-19-20(24)3-4-21(25)23(19)26/h2-5,12H,6-11,13-15H2,1H3
• InChIKey: HHBBGOLVQTXUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2,3,6-trifluorobenzyl)-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): 1.4332966
• LogD (pH = 7.4): 2.6805944
• Log P: 2.753436
• 摩尔折射率: 113.2207 cm^3
• 极化性: 42.701466 Å^3
• 极化表面积: 36.02 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: 3.42
• LOG S: -1.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4