4-(1-methyl-1H-pyrazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 555434
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)n(ncc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H19N3O3S/c1-12-3-4-17(26-12)13-9-14-11-22(7-8-25-18(14)16(23)10-13)19(24)15-5-6-20-21(15)2/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: XPFLTLYQAUYAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7809894
• LogD (pH = 7.4): 2.7777944
• Log P: 2.7810452
• 摩尔折射率: 111.8808 cm^3
• 极化性: 38.772846 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2