N-{[7-(6-ethyl-2-methylquinoline-4-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: 500539
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C25H30N6O3/c1-3-17-4-5-21-19(13-17)20(12-16(2)27-21)25(33)30-8-6-22-28-29-23(31(22)10-9-30)14-26-24(32)18-7-11-34-15-18/h4-5,12-13,18H,3,6-11,14-15H2,1-2H3,(H,26,32)
• InChIKey: XHXZENNKGKFGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-ethyl-2-methylquinoline-4-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-(6-ethyl-2-methylquinoline-4-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-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-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: 12.983836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67124915
• LogD (pH = 7.4): 0.67619646
• Log P: 0.67626095
• 摩尔折射率: 129.0624 cm^3
• 极化性: 49.537727 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -5.16
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4