1-(4-{[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 726067
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)scc2c1CCCC2
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C25H31N3O3S/c1-18(29)27-10-8-26(9-11-27)15-19-6-7-23-21(14-19)16-28(12-13-31-23)25(30)24-22-5-3-2-4-20(22)17-32-24/h6-7,14,17H,2-5,8-13,15-16H2,1H3
• InChIKey: MZWGAUKDVGFTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-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-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 1.8882396
• LogD (pH = 7.4): 2.9790254
• Log P: 3.0470614
• 摩尔折射率: 127.2727 cm^3
• 极化性: 48.267242 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: 3.48
• LOG S: -2.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3