N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 757506
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NC(c1n2c(nn1)CCNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C20H27N5O3/c1-12(2)10-14(19-24-23-17-6-7-21-8-9-25(17)19)22-20(27)13-11-28-16-5-3-4-15(26)18(13)16/h11-12,14,21H,3-10H2,1-2H3,(H,22,27)
• InChIKey: SPBMTBPSQCGSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3070452
• LogD (pH = 7.4): -0.8218905
• Log P: 0.7220516
• 摩尔折射率: 106.3269 cm^3
• 极化性: 39.517494 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5