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

• ChemBase编号: 838847
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(onc1CC)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CCc1noc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-3-17-20-18(25-21-17)11-22-6-7-24-19-14(10-22)8-13(9-15(19)23)16-5-4-12(2)26-16/h4-5,8-9,23H,3,6-7,10-11H2,1-2H3
• InChIKey: WQUYXUWMPQJOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9091153
• LogD (pH = 7.4): 4.093482
• Log P: 4.0997424
• 摩尔折射率: 101.9652 cm^3
• 极化性: 39.43773 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.56
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4