(2S)-2-amino-4-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase编号: 830199
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)[C@@H](N)CCO)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: OCC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)N
• InChI: InChI=1S/C19H24N2O4S/c1-12-3-4-17(26-12)13-9-14-11-21(19(23)15(20)5-7-22)6-8-25-18(14)16(10-13)24-2/h3-4,9-10,15,22H,5-8,11,20H2,1-2H3/t15-/m0/s1
• InChIKey: OCAFVXTYKJQSNH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: (2S)-2-amino-4-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: (3S)-3-amino-4-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxobutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.904881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0562897
• LogD (pH = 7.4): 0.63451946
• Log P: 1.3825878
• 摩尔折射率: 101.1744 cm^3
• 极化性: 40.398113 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5