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

• ChemBase编号: 635015
• 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)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H19N3O3S/c1-11-3-4-16(26-11)13-7-14-9-22(5-6-25-18(14)15(23)8-13)19(24)17-12(2)20-10-21-17/h3-4,7-8,10,23H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: XLEMWHFGDUTAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-imidazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-methyl-3H-imidazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methyl-1H-imidazol-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: 9.503833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2359068
• LogD (pH = 7.4): 2.3607433
• Log P: 2.3660853
• 摩尔折射率: 100.5237 cm^3
• 极化性: 38.78284 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2