4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol

• ChemBase编号: 532121
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)O)c1ccc(cc1)SC
• InChI: InChI=1S/C24H25NO3S/c1-27-23-14-19(18-5-9-22(29-2)10-6-18)13-20-16-25(11-12-28-24(20)23)15-17-3-7-21(26)8-4-17/h3-10,13-14,26H,11-12,15-16H2,1-2H3
• InChIKey: ROIFTKIYYITHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol
• IUPAC传统名: 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenol
• 别名: 4-{[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.492318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3397062
• LogD (pH = 7.4): 4.8730035
• Log P: 5.1241255
• 摩尔折射率: 120.0467 cm^3
• 极化性: 47.753277 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.22
• LOG S: -4.99
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3