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

• ChemBase编号: 501496
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CC[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)NC(=O)C
• InChI: InChI=1S/C20H24N2O4S/c1-4-16(21-13(3)23)20(25)22-7-8-26-19-15(11-22)9-14(10-17(19)24)18-6-5-12(2)27-18/h5-6,9-10,16,24H,4,7-8,11H2,1-3H3,(H,21,23)/t16-/m1/s1
• InChIKey: XQQPQWILVIXFPC-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.564972
• LogD (pH = 7.4): 2.5617597
• Log P: 2.565013
• 摩尔折射率: 104.2508 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: 2.41
• LOG S: -4.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4