N-(1-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 570309
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(n2c(nn1)CCN(Cc1nc3c(OC)cccc3cc1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C25H32N6O3/c1-17(26-25(32)19-9-14-34-15-10-19)24-29-28-22-8-11-30(12-13-31(22)24)16-20-7-6-18-4-3-5-21(33-2)23(18)27-20/h3-7,17,19H,8-16H2,1-2H3,(H,26,32)
• InChIKey: VCXIDBVBIDPJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{7-[(8-methoxyquinolin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-(1-{7-[(8-methoxy-2-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908985
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.85483915
• LogD (pH = 7.4): 0.725187
• Log P: 1.0115311
• 摩尔折射率: 129.6895 cm^3
• 极化性: 50.739414 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.47
• LOG S: -3.6
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5