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

• ChemBase编号: 705017
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: n1c(noc1C1CC1)N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)C1CC1)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c26-18-10-14(17-12-29-19-4-2-1-3-16(17)19)9-15-11-25(7-8-27-20(15)18)22-23-21(28-24-22)13-5-6-13/h1-4,9-10,12-13,26H,5-8,11H2
• InChIKey: GSJBCHLHSKLWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9558887
• LogD (pH = 7.4): 4.953199
• Log P: 4.955924
• 摩尔折射率: 112.4526 cm^3
• 极化性: 44.05876 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.27
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3