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}furan-3-carboxamide

• ChemBase编号: 516830
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H25N5O3/c28-22(18-5-11-29-15-18)23-7-3-20-24-25-21-4-8-26(9-10-27(20)21)14-16-1-2-19-17(13-16)6-12-30-19/h1-2,5,11,13,15H,3-4,6-10,12,14H2,(H,23,28)
• InChIKey: ABJYFCPMRRZHIC-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}furan-3-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}furan-3-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}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3489921
• LogD (pH = 7.4): 0.40673637
• Log P: 1.0539558
• 摩尔折射率: 114.2387 cm^3
• 极化性: 42.260956 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: 0.26
• LOG S: -4.02
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6