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

• ChemBase编号: 761873
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H19F3N4O2/c22-21(23,24)16-6-3-4-14(10-16)12-28-13-18(26-27-28)20(29)25-11-19-17-7-2-1-5-15(17)8-9-30-19/h1-7,10,13,19H,8-9,11-12H2,(H,25,29)
• InChIKey: OKTTVVUIVFQJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8598711
• LogD (pH = 7.4): 3.8598516
• Log P: 3.8598714
• 摩尔折射率: 116.1437 cm^3
• 极化性: 38.410454 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.1
• LOG S: -6.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5