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

• ChemBase编号: 425208
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1C(=O)O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O4S/c1-12-3-4-17(28-12)13-7-14-10-23(5-6-27-19(14)16(8-13)26-2)11-15-9-21-22-18(15)20(24)25/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: BUTDCKCLCMXDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-methoxy-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-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[9-methoxy-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: 2.8298726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86906075
• LogD (pH = 7.4): 0.38213
• Log P: 0.87988526
• 摩尔折射率: 107.8247 cm^3
• 极化性: 41.793217 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.11
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5