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

• ChemBase编号: 452928
• 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)OC)CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C20H21N3O4S/c1-25-16-9-13(17-4-3-7-28-17)8-14-11-23(5-6-27-19(14)16)12-15-10-21-22-18(15)20(24)26-2/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: XUJGUXQBAIHTAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6429026
• LogD (pH = 7.4): 3.0599115
• Log P: 3.070133
• 摩尔折射率: 107.5375 cm^3
• 极化性: 42.123905 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.97
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6