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

• ChemBase编号: 328961
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C27H29FN4O3/c1-18-13-24(23-5-4-22(28)15-25(23)29-18)27(34)32-11-12-35-26-6-3-20(14-21(26)17-32)16-30-7-9-31(10-8-30)19(2)33/h3-6,13-15H,7-12,16-17H2,1-2H3
• InChIKey: OAMWVBOJPCWVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(7-fluoro-2-methylquinoline-4-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-(7-fluoro-2-methylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-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): 0.9537147
• LogD (pH = 7.4): 2.0456026
• Log P: 2.1136527
• 摩尔折射率: 131.6298 cm^3
• 极化性: 51.150204 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: 3.08
• LOG S: -3.02
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3