N-{2-[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: 655156
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H31N5O2/c36-30(21-37-25-7-2-1-3-8-25)31-14-12-28-32-33-29-13-15-34(16-17-35(28)29)20-22-10-11-27-24(18-22)19-23-6-4-5-9-26(23)27/h1-11,18H,12-17,19-21H2,(H,31,36)
• InChIKey: LVQKHPZIZRWQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[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-{2-[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-{2-[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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0109336
• LogD (pH = 7.4): 2.7731826
• Log P: 3.4599957
• 摩尔折射率: 146.0595 cm^3
• 极化性: 56.544537 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.889399

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8