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

• ChemBase编号: 733659
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H26N2O3S/c1-14-6-7-18(26-14)15-11-16-13-22(19(24)5-4-8-21(2)3)9-10-25-20(16)17(23)12-15/h6-7,11-12,23H,4-5,8-10,13H2,1-3H3
• InChIKey: HBDRNXXBHRERND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41239002
• LogD (pH = 7.4): 0.7889101
• Log P: 2.2663877
• 摩尔折射率: 105.3128 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5