2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 346363
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)CN2Cc3c(OC(C2)CCCC)cccc3)CC1
• Canonical SMILES: CCCCC1CN(CC(=O)N2CCN(CC2)c2ncc3c(n2)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H33N5O2/c1-2-3-10-23-19-30(18-22-9-5-7-12-25(22)34-23)20-26(33)31-13-15-32(16-14-31)27-28-17-21-8-4-6-11-24(21)29-27/h4-9,11-12,17,23H,2-3,10,13-16,18-20H2,1H3
• InChIKey: LGFLWFZHSYXZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-butyl-4-{2-oxo-2-[4-(2-quinazolinyl)-1-piperazinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.812932
• LogD (pH = 7.4): 4.2325335
• Log P: 4.4009166
• 摩尔折射率: 134.177 cm^3
• 极化性: 52.686794 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4