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

• ChemBase编号: 518078
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4ccc(SC)cc4)CCOc3cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H31N3O2S/c1-19(28)27-11-9-25(10-12-27)17-21-5-8-24-22(15-21)18-26(13-14-29-24)16-20-3-6-23(30-2)7-4-20/h3-8,15H,9-14,16-18H2,1-2H3
• InChIKey: DCGGMAUMRJZZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[4-(methylsulfanyl)phenyl]methyl}-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-(methylsulfanyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[4-(methylthio)benzyl]-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): 0.41924334
• LogD (pH = 7.4): 2.6929882
• Log P: 2.9535472
• 摩尔折射率: 125.3304 cm^3
• 极化性: 48.54266 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -1.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4