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

• ChemBase编号: 625054
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O2/c1-22(12-16-11-14-7-5-6-10-18(14)25-16)19(24)17-13-23(21-20-17)15-8-3-2-4-9-15/h2-10,13,16H,11-12H2,1H3
• InChIKey: GGHMEQUMRIETNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1057363
• LogD (pH = 7.4): 3.1057365
• Log P: 3.1057365
• 摩尔折射率: 94.8085 cm^3
• 极化性: 36.27406 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4