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

• ChemBase编号: 816860
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCc2n(c(nn2)C(NC(=O)c2ncccc2)C(C)C)CC1
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1coc2c1C(=O)CCC2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H28N6O4/c1-15(2)22(27-24(33)17-6-3-4-10-26-17)23-29-28-20-9-11-30(12-13-31(20)23)25(34)16-14-35-19-8-5-7-18(32)21(16)19/h3-4,6,10,14-15,22H,5,7-9,11-13H2,1-2H3,(H,27,33)
• InChIKey: ZGWARXYUFBSHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9876632
• LogD (pH = 7.4): 0.987712
• Log P: 0.98773134
• 摩尔折射率: 129.3564 cm^3
• 极化性: 47.873497 Å^3
• 极化表面积: 123.22 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: 8
• 质子供体: 1
• Log P: 0.3
• LOG S: -5.24
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 4