N-[2-(7-{[3-(benzyloxy)phenyl]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: 612470
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(c1ccoc1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c33-27(23-11-16-34-20-23)28-12-9-25-29-30-26-10-13-31(14-15-32(25)26)18-22-7-4-8-24(17-22)35-19-21-5-2-1-3-6-21/h1-8,11,16-17,20H,9-10,12-15,18-19H2,(H,28,33)
• InChIKey: KRKZBTKHSKKEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(benzyloxy)phenyl]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-(benzyloxy)phenyl]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-(benzyloxy)benzyl]-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): 0.30032736
• LogD (pH = 7.4): 2.061163
• Log P: 2.7385404
• 摩尔折射率: 135.5417 cm^3
• 极化性: 50.788486 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.6
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9