1-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 492733
• 分子式: C20H18ClFN4O2
• 平均质量: 400.8339232
• 单一同位素质量: 400.11023174
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H18ClFN4O2/c1-25(11-16-8-13-4-2-3-5-19(13)28-16)20(27)18-12-26(24-23-18)10-14-6-7-15(22)9-17(14)21/h2-7,9,12,16H,8,10-11H2,1H3
• InChIKey: WXSKFVDAHJUVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.9189978
• Log P: 3.9189978
• 摩尔折射率: 114.984 cm^3
• 极化性: 38.979084 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9189975

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.33
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0