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

• ChemBase编号: 426572
• 分子式: C25H21N5O2
• 平均质量: 423.46654
• 单一同位素质量: 423.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C25H21N5O2/c1-29(16-21-14-24(32-27-21)19-9-3-2-4-10-19)25(31)23-17-30(28-26-23)15-20-12-7-11-18-8-5-6-13-22(18)20/h2-14,17H,15-16H2,1H3
• InChIKey: IPIJZNWGCOYDMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.155739
• LogD (pH = 7.4): 4.1557393
• Log P: 4.15574
• 摩尔折射率: 133.4271 cm^3
• 极化性: 48.19391 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.53
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6