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

• ChemBase编号: 519947
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n12c(nnc1CCN(CC2)CC1CC=CCC1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H29N5O2/c28-22(17-29-19-9-5-2-6-10-19)23-15-21-25-24-20-11-12-26(13-14-27(20)21)16-18-7-3-1-4-8-18/h1-3,5-6,9-10,18H,4,7-8,11-17H2,(H,23,28)
• InChIKey: LJYBGDLIWHQIIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7030226
• LogD (pH = 7.4): -0.09792812
• Log P: 1.4850979
• 摩尔折射率: 114.7937 cm^3
• 极化性: 43.19323 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: 1.42
• LOG S: -3.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7