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

• ChemBase编号: 547890
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19ClN4O2/c21-17-8-4-2-6-15(17)12-25-13-18(23-24-25)20(26)22-11-19-16-7-3-1-5-14(16)9-10-27-19/h1-8,13,19H,9-12H2,(H,22,26)
• InChIKey: LCKAOKOIWBEBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5860674
• LogD (pH = 7.4): 3.5860476
• Log P: 3.5860677
• 摩尔折射率: 114.9748 cm^3
• 极化性: 39.188824 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: 2.93
• LOG S: -5.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5