2-amino-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 749335
• 分子式: C23H20N2O4S
• 平均质量: 420.4809
• 单一同位素质量: 420.11437813
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)CN)cccc3
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C23H20N2O4S/c24-12-21(27)25-8-9-28-22-15(13-25)10-14(11-17(22)26)16-4-3-7-20-23(16)29-18-5-1-2-6-19(18)30-20/h1-7,10-11,26H,8-9,12-13,24H2
• InChIKey: SISPWSUEMKNOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-glycyl-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.591144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46142134
• LogD (pH = 7.4): 2.1432822
• Log P: 2.7930558
• 摩尔折射率: 116.7098 cm^3
• 极化性: 46.408886 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 2