N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761416
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H24N4O2/c1-29(17-22-16-21-14-8-9-15-24(21)32-22)26(31)23-18-30(28-27-23)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,22,25H,16-17H2,1H3
• InChIKey: HDWVKLPPMOXAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(diphenylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(diphenylmethyl)-N-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): 4.956491
• LogD (pH = 7.4): 4.9564915
• Log P: 4.9564915
• 摩尔折射率: 134.2456 cm^3
• 极化性: 46.951206 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6