N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 451529
• 分子式: C21H19F3N4O2
• 平均质量: 416.3963696
• 单一同位素质量: 416.14601053
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H19F3N4O2/c1-27(12-17-10-15-6-2-3-8-19(15)30-17)20(29)18-13-28(26-25-18)11-14-5-4-7-16(9-14)21(22,23)24/h2-9,13,17H,10-12H2,1H3
• InChIKey: MFQJJGYLIHODHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-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): 4.0500994
• LogD (pH = 7.4): 4.0500994
• Log P: 4.0500994
• 摩尔折射率: 115.9365 cm^3
• 极化性: 38.472103 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: 3.32
• LOG S: -5.08
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5