N-{1-[7-(1-benzofuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}oxolane-3-carboxamide

• ChemBase编号: 603199
• 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)c1oc3c(c1)cccc3)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: O=C(C1COCC1)NC(c1nnc2n1CCN(CC2)C(=O)c1cc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C24H29N5O4/c1-15(2)21(25-23(30)17-8-12-32-14-17)22-27-26-20-7-9-28(10-11-29(20)22)24(31)19-13-16-5-3-4-6-18(16)33-19/h3-6,13,15,17,21H,7-12,14H2,1-2H3,(H,25,30)
• InChIKey: PFQDLHGBMAENDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzofuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[7-(1-benzofuran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}oxolane-3-carboxamide
• 别名: N-{1-[7-(1-benzofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.519184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96457875
• LogD (pH = 7.4): 0.9646265
• Log P: 0.96463007
• 摩尔折射率: 123.1155 cm^3
• 极化性: 47.477787 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.68
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4