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

• ChemBase编号: 607162
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H28N4O3/c1-19(31)29-12-10-28(11-13-29)17-20-6-9-25-22(16-20)18-30(14-15-33-25)26(32)24-8-7-21-4-2-3-5-23(21)27-24/h2-9,16H,10-15,17-18H2,1H3
• InChIKey: HMTZEPDPWQWTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(quinoline-2-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-(quinoline-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2-quinolinylcarbonyl)-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): 1.0666058
• LogD (pH = 7.4): 2.157395
• Log P: 2.2254307
• 摩尔折射率: 126.4499 cm^3
• 极化性: 49.740562 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3