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

• ChemBase编号: 666739
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)c1c(nccc1)SC
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C23H30N4O3S/c1-31-22-20(3-2-6-24-22)23(29)27-12-14-30-21-5-4-18(15-19(21)17-27)16-26-9-7-25(8-10-26)11-13-28/h2-6,15,28H,7-14,16-17H2,1H3
• InChIKey: POHRIZAWUKPTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(4-{[2-(methylthio)-3-pyridinyl]carbonyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7565627
• LogD (pH = 7.4): 1.0138851
• Log P: 1.7699317
• 摩尔折射率: 125.8372 cm^3
• 极化性: 48.06454 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.21
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5