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

• ChemBase编号: 356631
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-20-16-25(21(2)36-20)28(34)29-17-27-31-30-26-12-13-32(14-15-33(26)27)18-22-8-10-24(11-9-22)35-19-23-6-4-3-5-7-23/h3-11,16H,12-15,17-19H2,1-2H3,(H,29,34)
• InChIKey: FJKZXSJUFQWHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-({7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41805857
• LogD (pH = 7.4): 2.1841042
• Log P: 2.9006503
• 摩尔折射率: 141.1417 cm^3
• 极化性: 52.47701 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: 2.8
• LOG S: -6.17
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8