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

• ChemBase编号: 823704
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C23H24N2O2S/c1-28-21-7-4-17(5-8-21)15-25-11-12-27-22-9-6-18(13-20(22)16-25)23(26)19-3-2-10-24-14-19/h2-10,13-14,23,26H,11-12,15-16H2,1H3
• InChIKey: GUMSZNIQXLFGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (4-{[4-(methylsulfanyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• 别名: {4-[4-(methylthio)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.186006
• LogD (pH = 7.4): 3.5929286
• Log P: 3.7373545
• 摩尔折射率: 115.4082 cm^3
• 极化性: 44.800495 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4