6-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 728931
• 分子式: C22H17N3O4S
• 平均质量: 419.45308
• 单一同位素质量: 419.09397704
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2n[nH]c(=O)cc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(=O)[nH]n1)c1csc2c1cccc2
• InChI: InChI=1S/C22H17N3O4S/c26-18-10-13(16-12-30-19-4-2-1-3-15(16)19)9-14-11-25(7-8-29-21(14)18)22(28)17-5-6-20(27)24-23-17/h1-6,9-10,12,26H,7-8,11H2,(H,24,27)
• InChIKey: WBGAKSIVHYEMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.343339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9180088
• LogD (pH = 7.4): 2.9134033
• Log P: 2.9180677
• 摩尔折射率: 113.4119 cm^3
• 极化性: 44.889736 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.61
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2