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

• ChemBase编号: 480790
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H29N5O3/c28-22(19-2-1-12-29-19)23-8-5-20-24-25-21-6-9-26(10-11-27(20)21)15-16-3-4-18-17(14-16)7-13-30-18/h3-4,14,19H,1-2,5-13,15H2,(H,23,28)
• InChIKey: XWWMCWPUAMWGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8997798
• LogD (pH = 7.4): -0.14405133
• Log P: 0.503168
• 摩尔折射率: 114.7945 cm^3
• 极化性: 43.33923 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6