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

• ChemBase编号: 409848
• 分子式: C20H19NO4S
• 平均质量: 369.43416
• 单一同位素质量: 369.10347909
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCC(=O)O)csc2c1cccc2
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H19NO4S/c22-17-10-13(16-12-26-18-4-2-1-3-15(16)18)9-14-11-21(6-5-19(23)24)7-8-25-20(14)17/h1-4,9-10,12,22H,5-8,11H2,(H,23,24)
• InChIKey: PWTCEXKQUHCKAN-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]propanoic acid
• IUPAC传统名: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• 别名: 3-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.205031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8082599
• LogD (pH = 7.4): 0.688288
• Log P: 0.8056048
• 摩尔折射率: 100.3361 cm^3
• 极化性: 41.074406 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: 4.42
• LOG S: -7.74
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4