3-methoxy-N-(1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

• ChemBase编号: 322425
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C22H28N6O2S/c1-16(24-20(29)9-13-30-2)21-26-25-19-8-10-27(11-12-28(19)21)15-18-14-23-22(31-18)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3,(H,24,29)
• InChIKey: QMTYMBCWQGKURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8548725
• LogD (pH = 7.4): 0.8675636
• Log P: 1.3879637
• 摩尔折射率: 132.3234 cm^3
• 极化性: 46.714634 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.86
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7