N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 353069
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H27N5O3/c32-26(21-11-16-33-19-21)27-12-9-24-28-29-25-10-13-30(14-15-31(24)25)18-20-5-4-8-23(17-20)34-22-6-2-1-3-7-22/h1-8,11,16-17,19H,9-10,12-15,18H2,(H,27,32)
• InChIKey: SAMDAVCKAIVPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-phenoxyphenyl)methyl]-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-[(3-phenoxyphenyl)methyl]-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-(3-phenoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24251793
• LogD (pH = 7.4): 2.002166
• Log P: 2.6720257
• 摩尔折射率: 130.7067 cm^3
• 极化性: 49.00932 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.2
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8