N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 703589
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)C3COCC3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C21H27N5O3S/c27-20(14-6-10-29-12-14)22-11-18-24-23-17-5-7-25(8-9-26(17)18)21(28)19-16-4-2-1-3-15(16)13-30-19/h13-14H,1-12H2,(H,22,27)
• InChIKey: DASHEVNYHCELQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.766322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79432565
• LogD (pH = 7.4): 0.7943793
• Log P: 0.7943816
• 摩尔折射率: 115.2795 cm^3
• 极化性: 42.784966 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -4.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4