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

• ChemBase编号: 454249
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H27FN4O3/c1-17(31)29-8-6-28(7-9-29)15-18-2-5-24-20(12-18)16-30(10-11-33-24)25(32)23-14-19-13-21(26)3-4-22(19)27-23/h2-5,12-14,27H,6-11,15-16H2,1H3
• InChIKey: REUVTJFIKIKPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(5-fluoro-1H-indole-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-(5-fluoro-1H-indole-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-[(5-fluoro-1H-indol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.390777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6845696
• LogD (pH = 7.4): 1.7753512
• Log P: 1.843391
• 摩尔折射率: 124.081 cm^3
• 极化性: 47.982224 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: 2.75
• LOG S: -3.62
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3