1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-2-(methylamino)propan-1-one

• ChemBase编号: 720192
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)C(NC)(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CNC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12-5-6-16(25-12)13-9-14-11-21(18(23)19(2,3)20-4)7-8-24-17(14)15(22)10-13/h5-6,9-10,20,22H,7-8,11H2,1-4H3
• InChIKey: IAOWRDCDVSJIPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.639878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.034923706
• LogD (pH = 7.4): 1.4774839
• Log P: 2.676113
• 摩尔折射率: 99.7709 cm^3
• 极化性: 39.701107 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3