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

• ChemBase编号: 732362
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H19NO4S/c1-11-2-3-15(23-11)12-8-13-10-18(5-4-16(20)21)6-7-22-17(13)14(19)9-12/h2-3,8-9,19H,4-7,10H2,1H3,(H,20,21)
• InChIKey: DRSNMSCALDEFBP-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]propanoic acid
• IUPAC传统名: 3-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• 别名: 3-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8495421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47559038
• LogD (pH = 7.4): 0.28218895
• Log P: 0.47384378
• 摩尔折射率: 88.9422 cm^3
• 极化性: 35.327168 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.55
• LOG S: -5.88
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4