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

• ChemBase编号: 442070
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H29N3O3S/c1-18(28)26-11-9-25(10-12-26)16-19-3-8-23-21(15-19)17-27(13-14-30-23)24(29)20-4-6-22(31-2)7-5-20/h3-8,15H,9-14,16-17H2,1-2H3
• InChIKey: XVLHTJVVMQOWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[4-(methylsulfanyl)benzoyl]-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)benzoyl]-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)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1513203
• LogD (pH = 7.4): 2.242107
• Log P: 2.310143
• 摩尔折射率: 125.6595 cm^3
• 极化性: 48.00018 Å^3

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.31