N-methyl-1-(oxolan-2-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 498057
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O3/c1-23(12-16-19-17(21-27-16)13-6-3-2-4-7-13)18(25)15-11-24(22-20-15)10-14-8-5-9-26-14/h2-4,6-7,11,14H,5,8-10,12H2,1H3
• InChIKey: JEYXQJQZPSYXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolan-2-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(oxolan-2-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8332481
• LogD (pH = 7.4): 1.8332483
• Log P: 1.8332483
• 摩尔折射率: 120.0397 cm^3
• 极化性: 36.919792 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: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.62
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6