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

• ChemBase编号: 373929
• 分子式: C24H20N6O2
• 平均质量: 424.4546
• 单一同位素质量: 424.16477391
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C24H20N6O2/c1-29(16-22-26-27-23(32-22)18-9-3-2-4-10-18)24(31)21-15-30(28-25-21)14-19-12-7-11-17-8-5-6-13-20(17)19/h2-13,15H,14,16H2,1H3
• InChIKey: OOISKBISOWYCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.221872
• LogD (pH = 7.4): 3.221872
• Log P: 3.221872
• 摩尔折射率: 142.8478 cm^3
• 极化性: 46.621304 Å^3
• 极化表面积: 89.94 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: 1.92
• LOG S: -3.89
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6