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

• ChemBase编号: 688118
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2nc(on2)C)csc2c1cccc2
• Canonical SMILES: Cc1onc(n1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-22-20(23-27-13)11-24-6-7-26-21-15(10-24)8-14(9-18(21)25)17-12-28-19-5-3-2-4-16(17)19/h2-5,8-9,12,25H,6-7,10-11H2,1H3
• InChIKey: OYIVAQINOQVNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9302106
• LogD (pH = 7.4): 3.9934046
• Log P: 3.9970388
• 摩尔折射率: 108.7322 cm^3
• 极化性: 43.34193 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.87
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3