N-{[7-(9H-fluoren-2-ylmethyl)-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: 703668
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C28H29N5O3/c1-35-18-22-7-9-25(36-22)28(34)29-16-27-31-30-26-10-11-32(12-13-33(26)27)17-19-6-8-24-21(14-19)15-20-4-2-3-5-23(20)24/h2-9,14H,10-13,15-18H2,1H3,(H,29,34)
• InChIKey: ZNHZIONWNOHOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-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: 13.719288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.028728047
• LogD (pH = 7.4): 1.7329158
• Log P: 2.4162784
• 摩尔折射率: 139.904 cm^3
• 极化性: 53.18168 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.98
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6