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

• ChemBase编号: 313737
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H33N3O3S/c1-32-23-5-2-20(3-6-23)17-25(30)28-13-15-31-24-7-4-21(16-22(24)19-28)18-27-10-8-26(9-11-27)12-14-29/h2-7,16,29H,8-15,17-19H2,1H3
• InChIKey: RRBDKRNTURGUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15291622
• LogD (pH = 7.4): 1.6172615
• Log P: 2.373312
• 摩尔折射率: 131.732 cm^3
• 极化性: 50.995888 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -2.35
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6