ethyl 2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 614739
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(nnc1CCN(c1nc(co1)C(=O)OCC)CC2)Cc1cnccc1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O3/c1-2-26-17(25)14-12-27-18(20-14)23-7-5-15-21-22-16(24(15)9-8-23)10-13-4-3-6-19-11-13/h3-4,6,11-12H,2,5,7-10H2,1H3
• InChIKey: KXCMLJCRJXFGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.042848
• LogD (pH = 7.4): 1.1986631
• Log P: 1.0011802
• 摩尔折射率: 98.8146 cm^3
• 极化性: 36.27667 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.67
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6