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

• ChemBase编号: 411371
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C26H30N4O2S/c31-26(17-24-5-3-15-33-24)30-13-14-32-25-7-6-21(16-22(25)19-30)18-28-9-11-29(12-10-28)20-23-4-1-2-8-27-23/h1-8,15-16H,9-14,17-20H2
• InChIKey: ZNVCXVDIWBJLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(thiophen-2-yl)ethanone
• 别名: 7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-4-(2-thienylacetyl)-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): 0.94178194
• LogD (pH = 7.4): 2.585528
• Log P: 2.9363508
• 摩尔折射率: 131.5042 cm^3
• 极化性: 50.994 Å^3
• 极化表面积: 48.91 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: 4.26
• LOG S: -2.38
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6