1-[(2,6-difluorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 518548
• 分子式: C20H18F2N4O2
• 平均质量: 384.3793264
• 单一同位素质量: 384.13978228
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18F2N4O2/c21-16-6-3-7-17(22)15(16)11-26-12-18(24-25-26)20(27)23-10-19-14-5-2-1-4-13(14)8-9-28-19/h1-7,12,19H,8-11H2,(H,23,27)
• InChIKey: DFNQVNFYPQRTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2674265
• LogD (pH = 7.4): 3.267407
• Log P: 3.267427
• 摩尔折射率: 110.6028 cm^3
• 极化性: 36.731525 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.36
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5