4-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 768149
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H19N3O4S/c1-11-2-3-16(27-11)12-6-13-9-22(4-5-26-18(13)15(23)7-12)10-14-8-20-21-17(14)19(24)25/h2-3,6-8,23H,4-5,9-10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: ALCVMHFXJQRGLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8244743
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7449506
• LogD (pH = 7.4): 0.14479296
• Log P: 0.76580536
• 摩尔折射率: 103.3424 cm^3
• 极化性: 39.885643 Å^3
• 极化表面积: 98.68 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: 6
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.47
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 4