N-{2-[7-(1-benzofuran-2-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: 539280
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O3/c28-22(19-6-3-13-29-19)23-9-7-20-24-25-21-8-10-26(11-12-27(20)21)15-17-14-16-4-1-2-5-18(16)30-17/h1-2,4-5,14,19H,3,6-13,15H2,(H,23,28)
• InChIKey: LJSYKVGLNGICRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(1-benzofuran-2-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-(1-benzofuran-2-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-(1-benzofuran-2-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: 14.618933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.94116
• LogD (pH = 7.4): -0.16689493
• Log P: 0.70007527
• 摩尔折射率: 113.7403 cm^3
• 极化性: 44.14273 Å^3
• 极化表面积: 85.42 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: 0.28
• LOG S: -3.17
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6