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

• ChemBase编号: 552033
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-35-20-23-12-13-25(36-23)28(34)29-18-27-31-30-26-14-15-32(16-17-33(26)27)19-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,24H,14-20H2,1H3,(H,29,34)
• InChIKey: VVXGMIAYYLYLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8613381
• LogD (pH = 7.4): 0.612507
• Log P: 2.4379427
• 摩尔折射率: 140.4102 cm^3
• 极化性: 52.570553 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: 1.72
• LOG S: -5.5
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8