4-[2-(dimethylamino)ethyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 708397
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCN(C)C
• Canonical SMILES: CN(CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13-4-5-17(23-13)14-10-15-12-20(7-6-19(2)3)8-9-22-18(15)16(21)11-14/h4-5,10-11,21H,6-9,12H2,1-3H3
• InChIKey: DGXLXGCJISKUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10862656
• LogD (pH = 7.4): 1.6549656
• Log P: 2.9004793
• 摩尔折射率: 96.1773 cm^3
• 极化性: 38.190693 Å^3
• 极化表面积: 35.94 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: 2.9
• LOG S: -3.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4