3-(dimethylamino)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 319051
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)C(CN(C)C)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CN(CC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C)C
• InChI: InChI=1S/C20H26N2O3S/c1-13(11-21(3)4)20(24)22-7-8-25-19-16(12-22)9-15(10-17(19)23)18-6-5-14(2)26-18/h5-6,9-10,13,23H,7-8,11-12H2,1-4H3
• InChIKey: BISZREUEDJDKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10277401
• LogD (pH = 7.4): 1.2641388
• Log P: 2.6016042
• 摩尔折射率: 105.1323 cm^3
• 极化性: 41.54305 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4