4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide

• ChemBase编号: 652025
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCC(=O)N)C1
• Canonical SMILES: NC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-2-3-15(25-11)12-8-13-10-20(17(23)5-4-16(19)22)6-7-24-18(13)14(21)9-12/h2-3,8-9,21H,4-7,10H2,1H3,(H2,19,22)
• InChIKey: UUHAGPZICAWYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5968887
• LogD (pH = 7.4): 1.5936792
• Log P: 1.5969298
• 摩尔折射率: 95.1449 cm^3
• 极化性: 37.56032 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.74
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4