5-{[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 614655
• 分子式: C21H18N4O4S
• 平均质量: 422.45702
• 单一同位素质量: 422.10487608
• SMILES: c1(nc(on1)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1)C(=O)N
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1onc(n1)C(=O)N)c1csc2c1cccc2
• InChI: InChI=1S/C21H18N4O4S/c22-20(27)21-23-18(29-24-21)10-25-5-6-28-19-13(9-25)7-12(8-16(19)26)15-11-30-17-4-2-1-3-14(15)17/h1-4,7-8,11,26H,5-6,9-10H2,(H2,22,27)
• InChIKey: PJKBWNDSWIAMAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.598233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.865945
• LogD (pH = 7.4): 2.9570282
• Log P: 2.9610965
• 摩尔折射率: 112.8471 cm^3
• 极化性: 44.42908 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.32
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4