N-{1-[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

• ChemBase编号: 547976
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C)COc1ccccc1
• InChI: InChI=1S/C30H31N5O2/c1-21(31-29(36)20-37-25-8-3-2-4-9-25)30-33-32-28-13-14-34(15-16-35(28)30)19-22-11-12-27-24(17-22)18-23-7-5-6-10-26(23)27/h2-12,17,21H,13-16,18-20H2,1H3,(H,31,36)
• InChIKey: WHZANTFDYCKLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• IUPAC传统名: N-{1-[7-(9H-fluoren-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{1-[7-(9H-fluoren-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.423811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3922178
• LogD (pH = 7.4): 3.1473074
• Log P: 3.791747
• 摩尔折射率: 145.854 cm^3
• 极化性: 56.54337 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7