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

• ChemBase编号: 389702
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(C(=O)N(C)C)C)C1
• Canonical SMILES: O=C(C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C)N(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12-5-6-17(25-12)14-9-15-11-21(13(2)19(23)20(3)4)7-8-24-18(15)16(22)10-14/h5-6,9-10,13,22H,7-8,11H2,1-4H3
• InChIKey: GNFWRWXPEFOFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3019297
• LogD (pH = 7.4): 3.012201
• Log P: 3.0392723
• 摩尔折射率: 100.3523 cm^3
• 极化性: 39.701168 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3