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

• ChemBase编号: 361454
• 分子式: C18H16N2O3S2
• 平均质量: 372.46124
• 单一同位素质量: 372.06023438
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)ncsc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cscn1
• InChI: InChI=1S/C18H16N2O3S2/c1-11-2-3-16(25-11)12-6-13-8-20(18(22)14-9-24-10-19-14)4-5-23-17(13)15(21)7-12/h2-3,6-7,9-10,21H,4-5,8H2,1H3
• InChIKey: QXQPCKCCNUFLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(1,3-thiazol-4-ylcarbonyl)-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): 3.4777856
• LogD (pH = 7.4): 3.4745765
• Log P: 3.477827
• 摩尔折射率: 97.9363 cm^3
• 极化性: 38.00051 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: 2.08
• LOG S: -3.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2