methyl 4-{[9-hydroxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase编号: 635605
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H21NO4S/c1-26-22(25)16-6-4-15(5-7-16)13-23-8-9-27-21-18(14-23)11-17(12-19(21)24)20-3-2-10-28-20/h2-7,10-12,24H,8-9,13-14H2,1H3
• InChIKey: AXGMVCRBIFBLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[9-hydroxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[9-hydroxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• 别名: methyl 4-{[9-hydroxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.51801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2242231
• LogD (pH = 7.4): 4.354273
• Log P: 4.4342046
• 摩尔折射率: 109.7398 cm^3
• 极化性: 43.377033 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4