N-{2-[7-(9H-fluoren-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: 522593
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H31N5O2/c33-27(24-6-3-15-34-24)28-11-9-25-29-30-26-10-12-31(13-14-32(25)26)18-19-7-8-23-21(16-19)17-20-4-1-2-5-22(20)23/h1-2,4-5,7-8,16,24H,3,6,9-15,17-18H2,(H,28,33)
• InChIKey: BEYLLMPSJNONTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(9H-fluoren-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-(9H-fluoren-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-(9H-fluoren-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: 14.900541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.062337767
• LogD (pH = 7.4): 1.6999111
• Log P: 2.3867242
• 摩尔折射率: 133.8371 cm^3
• 极化性: 51.743576 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6