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

• ChemBase编号: 484770
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2cc(C#C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H27N3O3/c1-3-20-5-4-6-22(15-20)25(30)28-13-14-31-24-8-7-21(16-23(24)18-28)17-26-9-11-27(12-10-26)19(2)29/h1,4-8,15-16H,9-14,17-18H2,2H3
• InChIKey: ODBWHOFSQCWKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6739385
• LogD (pH = 7.4): 1.7647251
• Log P: 1.8327612
• 摩尔折射率: 118.0729 cm^3
• 极化性: 45.690228 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.4
• LOG S: -2.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4