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

• ChemBase编号: 404109
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: N1(C(=O)CCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)CCc1cccs1
• InChI: InChI=1S/C26H30N4O2S/c31-26(9-7-23-4-3-17-33-23)30-15-16-32-24-8-6-21(18-22(24)20-30)19-28-11-13-29(14-12-28)25-5-1-2-10-27-25/h1-6,8,10,17-18H,7,9,11-16,19-20H2
• InChIKey: ROKSSJBDCBKQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(thiophen-2-yl)propan-1-one
• 别名: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-[3-(2-thienyl)propanoyl]-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): 2.0449228
• LogD (pH = 7.4): 3.7803953
• Log P: 4.060552
• 摩尔折射率: 132.9808 cm^3
• 极化性: 50.6101 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.68
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6