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

• ChemBase编号: 705835
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)(C)C)C
• InChI: InChI=1S/C21H30N2O2S/c1-15-6-7-19(26-15)16-10-17-12-23(14-21(2,3)13-22(4)5)8-9-25-20(17)18(24)11-16/h6-7,10-11,24H,8-9,12-14H2,1-5H3
• InChIKey: OXLDUTKZHQAPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3101015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2573477
• LogD (pH = 7.4): 2.102937
• Log P: 3.6517031
• 摩尔折射率: 109.802 cm^3
• 极化性: 43.72549 Å^3
• 极化表面积: 35.94 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: 3.76
• LOG S: -4.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5