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

• ChemBase编号: 828800
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(no1)c1ccccc1)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)c1onc(c1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C25H32N6O4/c1-17(2)15-20(26-23(32)10-14-34-3)24-28-27-22-9-11-30(12-13-31(22)24)25(33)21-16-19(29-35-21)18-7-5-4-6-8-18/h4-8,16-17,20H,9-15H2,1-3H3,(H,26,32)
• InChIKey: JZNFJNYVHCWQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5002893
• 摩尔折射率: 132.3157 cm^3
• 极化性: 50.764553 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.532493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5002376
• LogD (pH = 7.4): 1.5002857

Provided by Chembridge

• Log P: 0.69
• LOG S: -5.59
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1