4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 506910
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C27H25N3O3S/c31-27(23-15-25(33-28-23)20-4-2-1-3-5-20)30-11-12-32-24-7-6-19(14-22(24)18-30)16-29-10-8-26-21(17-29)9-13-34-26/h1-7,9,13-15H,8,10-12,16-18H2
• InChIKey: GEYDWWGZISMYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-4-[(5-phenyl-3-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3834555
• LogD (pH = 7.4): 4.0995975
• Log P: 4.602777
• 摩尔折射率: 133.5855 cm^3
• 极化性: 51.49059 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.06
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4