1-(4-{[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 741045
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)cccc3
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C29H34N4O3/c1-20(34)32-13-11-31(12-14-32)18-21-9-10-27-22(17-21)19-33(15-16-36-27)29(35)25-7-4-6-24-23-5-2-3-8-26(23)30-28(24)25/h2-3,5,8-10,17,25,30H,4,6-7,11-16,18-19H2,1H3
• InChIKey: IIXNFJFDFPIVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-{[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.666056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5592628
• LogD (pH = 7.4): 2.6500657
• Log P: 2.7181048
• 摩尔折射率: 140.3305 cm^3
• 极化性: 55.099476 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.99
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3