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

• ChemBase编号: 551737
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)CC1CCCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C23H33N5O2/c29-23(18-30-20-9-5-2-6-10-20)24-13-11-21-25-26-22-12-14-27(15-16-28(21)22)17-19-7-3-1-4-8-19/h2,5-6,9-10,19H,1,3-4,7-8,11-18H2,(H,24,29)
• InChIKey: OSEOFOGCZTUIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{2-[7-(cyclohexylmethyl)-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: 14.883475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1070367
• LogD (pH = 7.4): 0.49554506
• Log P: 2.0840323
• 摩尔折射率: 118.3765 cm^3
• 极化性: 45.276928 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8