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

• ChemBase编号: 537769
• 分子式: C19H18N2O3S2
• 平均质量: 386.48782
• 单一同位素质量: 386.07588445
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H18N2O3S2/c1-11-3-4-17(26-11)13-7-14-9-21(5-6-24-18(14)16(22)8-13)19(23)15-10-25-12(2)20-15/h3-4,7-8,10,22H,5-6,9H2,1-2H3
• InChIKey: CCXZDOKZYRDEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-methyl-1,3-thiazol-4-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: 9.5210905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6008477
• LogD (pH = 7.4): 3.597641
• Log P: 3.6008918
• 摩尔折射率: 102.377 cm^3
• 极化性: 39.756634 Å^3
• 极化表面积: 62.66 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: 1.8
• LOG S: -3.56
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2