3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-diol

• ChemBase编号: 636147
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(O)CO)csc2c1cccc2
• Canonical SMILES: OCC(CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)O
• InChI: InChI=1S/C20H21NO4S/c22-11-15(23)10-21-5-6-25-20-14(9-21)7-13(8-18(20)24)17-12-26-19-4-2-1-3-16(17)19/h1-4,7-8,12,15,22-24H,5-6,9-11H2
• InChIKey: OIEWYJSLBQEQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-diol
• IUPAC传统名: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
• 别名: 3-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.601173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.92114663
• LogD (pH = 7.4): 2.319314
• Log P: 2.4846942
• 摩尔折射率: 101.8069 cm^3
• 极化性: 41.807392 Å^3
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.27
• LOG S: -3.69
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4