N-{4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutan-2-yl}acetamide

• ChemBase编号: 327730
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CC(NC(=O)C)C)C1
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)NC(=O)C
• InChI: InChI=1S/C20H24N2O4S/c1-12(21-14(3)23)8-19(25)22-6-7-26-20-16(11-22)9-15(10-17(20)24)18-5-4-13(2)27-18/h4-5,9-10,12,24H,6-8,11H2,1-3H3,(H,21,23)
• InChIKey: IXSFZHSLTUFDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.127273
• LogD (pH = 7.4): 2.1240635
• Log P: 2.127314
• 摩尔折射率: 104.3511 cm^3
• 极化性: 41.235405 Å^3
• 极化表面积: 78.87 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: 1.6
• LOG S: -3.4
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4