5-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 483474
• 分子式: C21H17N3O4S
• 平均质量: 407.44238
• 单一同位素质量: 407.09397704
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)cc(=O)[nH][nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH][nH]c(=O)c1)c1csc2c1cccc2
• InChI: InChI=1S/C21H17N3O4S/c25-17-8-12(15-11-29-18-4-2-1-3-14(15)18)7-13-10-24(5-6-28-20(13)17)21(27)16-9-19(26)23-22-16/h1-4,7-9,11,25H,5-6,10H2,(H2,22,23,26)
• InChIKey: ALUKCDVMPLCQNV-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-benzoxazepine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.916648
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4814347
• LogD (pH = 7.4): 0.8707973
• Log P: 2.0761683
• 摩尔折射率: 120.1265 cm^3
• 极化性: 43.45723 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.13
• LOG S: -4.84
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 2