7-(1H-inden-2-yl)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 773726
• 分子式: C26H24N4O2S
• 平均质量: 456.55936
• 单一同位素质量: 456.16199703
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C26H24N4O2S/c1-29-17-27-28-26(29)33-25-9-7-23(32-25)16-30-10-11-31-24-8-6-20(14-22(24)15-30)21-12-18-4-2-3-5-19(18)13-21/h2-9,12,14,17H,10-11,13,15-16H2,1H3
• InChIKey: RBSRNEYABXOWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-inden-2-yl)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1H-inden-2-yl)-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1H-inden-2-yl)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.565372
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5838652
• LogD (pH = 7.4): 4.656781
• Log P: 4.7215734
• 摩尔折射率: 133.9516 cm^3
• 极化性: 50.272118 Å^3

Provided by Chembridge

• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -6.77