4-(5-methyl-1H-indazole-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: 530272
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C26H26N4O2S/c1-17-2-4-22-21(12-17)25(28-27-22)26(31)30-9-10-32-23-5-3-18(13-20(23)16-30)14-29-8-6-24-19(15-29)7-11-33-24/h2-5,7,11-13H,6,8-10,14-16H2,1H3,(H,27,28)
• InChIKey: FIKYJGHDLCEQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1H-indazole-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-methyl-1H-indazole-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-methyl-1H-indazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 10.382178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.28817
• LogD (pH = 7.4): 4.003876
• Log P: 4.5074887
• 摩尔折射率: 132.1861 cm^3
• 极化性: 50.631 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.37
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3