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

• ChemBase编号: 581411
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(n2c(nn1)CCN(C(=O)c1oc(cc1)Oc1ccccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(o1)Oc1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C24H29N5O4/c1-16(2)15-19(25-17(3)30)23-27-26-21-11-12-28(13-14-29(21)23)24(31)20-9-10-22(33-20)32-18-7-5-4-6-8-18/h4-10,16,19H,11-15H2,1-3H3,(H,25,30)
• InChIKey: FRSLDBFTUJXQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• IUPAC传统名: N-{3-methyl-1-[7-(5-phenoxyfuran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• 别名: N-{3-methyl-1-[7-(5-phenoxy-2-furoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.411533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7695491
• LogD (pH = 7.4): 1.7695963
• Log P: 1.7696007
• 摩尔折射率: 122.9642 cm^3
• 极化性: 46.668613 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: 1.2
• LOG S: -5.58
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6