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

• ChemBase编号: 581071
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)c1oc(cc1)Oc1ccccc1)CC2
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)C(=O)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C23H27N5O4/c1-16(2)22(29)24-12-10-19-25-26-20-11-13-27(14-15-28(19)20)23(30)18-8-9-21(32-18)31-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3,(H,24,29)
• InChIKey: AMFNXAMVZLQYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[7-(5-phenoxyfuran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-[7-(5-phenoxy-2-furoyl)-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: 14.962629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4271787
• LogD (pH = 7.4): 1.4272602
• Log P: 1.4272612
• 摩尔折射率: 118.6975 cm^3
• 极化性: 44.835644 Å^3
• 极化表面积: 102.49 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: -0.03
• LOG S: -5.18
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6