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

• ChemBase编号: 493830
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H19ClN4O2/c1-24(12-17-10-15-6-2-3-8-19(15)27-17)20(26)18-13-25(23-22-18)11-14-5-4-7-16(21)9-14/h2-9,13,17H,10-12H2,1H3
• InChIKey: PJWGPSQGKIZIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• Log P: 3.15
• LOG S: -4.26

JChem

• 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): 3.7762957
• LogD (pH = 7.4): 3.7762957
• Log P: 3.7762957
• 摩尔折射率: 114.7676 cm^3
• 极化性: 39.24944 Å^3
• 极化表面积: 60.25 Å^2