4-methyl-N-{2-[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase编号: 840024
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(noc(c1)CCC)C(=O)N1CCc2n(c(nn2)CCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N6O3/c1-3-4-18-15-19(27-32-18)23(31)28-12-10-21-26-25-20(29(21)14-13-28)9-11-24-22(30)17-7-5-16(2)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,24,30)
• InChIKey: GCMJWBQBQQKLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8184755
• LogD (pH = 7.4): 1.8185571
• Log P: 1.8185581
• 摩尔折射率: 122.6675 cm^3
• 极化性: 44.69386 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -6.41
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5