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

• ChemBase编号: 603976
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)O
• InChI: InChI=1S/C17H21NO4S/c1-11-2-3-16(23-11)12-6-13-8-18(9-14(20)10-19)4-5-22-17(13)15(21)7-12/h2-3,6-7,14,19-21H,4-5,8-10H2,1H3
• InChIKey: YTULAGLRSKBHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7078258
• LogD (pH = 7.4): 1.9297669
• Log P: 2.0316782
• 摩尔折射率: 90.413 cm^3
• 极化性: 36.05188 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: 1.4
• LOG S: -1.83
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4