4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 366667
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]c(c1)N)c1ccccc1C
• InChI: InChI=1S/C20H20N4O3/c1-12-4-2-3-5-15(12)13-8-14-11-24(6-7-27-19(14)17(25)9-13)20(26)16-10-18(21)23-22-16/h2-5,8-10,25H,6-7,11H2,1H3,(H3,21,22,23)
• InChIKey: QFYZXFKJLBWICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-amino-1H-pyrazol-3-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4738977
• LogD (pH = 7.4): 2.471296
• Log P: 2.473996
• 摩尔折射率: 103.464 cm^3
• 极化性: 39.484688 Å^3
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.45
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 2