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

• ChemBase编号: 476975
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H17NO4S/c1-10-2-3-14(22-10)11-6-12-8-17(9-15(19)20)4-5-21-16(12)13(18)7-11/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: OBHRPMXIKFPEED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.772654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22103807
• LogD (pH = 7.4): 0.038706403
• Log P: 0.22299694
• 摩尔折射率: 84.2428 cm^3
• 极化性: 33.488964 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.76
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3