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

• ChemBase编号: 555198
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc(c[nH]1)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H19N3O3S/c1-11-9-20-18(21-11)19(24)22-5-6-25-17-14(10-22)7-13(8-15(17)23)16-4-3-12(2)26-16/h3-4,7-9,23H,5-6,10H2,1-2H3,(H,20,21)
• InChIKey: QDOLJGXNSOCXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-imidazole-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(4-methyl-1H-imidazole-2-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methyl-1H-imidazol-2-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: 9.512713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8218038
• LogD (pH = 7.4): 2.8202941
• Log P: 2.8236291
• 摩尔折射率: 100.1234 cm^3
• 极化性: 38.78694 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: 2.03
• LOG S: -3.63
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2