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

• ChemBase编号: 620306
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C)CC
• InChI: InChI=1S/C19H25N5O3/c1-4-23(5-2)18(25)13-24-12-16(20-21-24)19(26)22(3)11-15-10-14-8-6-7-9-17(14)27-15/h6-9,12,15H,4-5,10-11,13H2,1-3H3
• InChIKey: PODLKEIJTCXFAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2797866
• LogD (pH = 7.4): 1.2797867
• Log P: 1.2797867
• 摩尔折射率: 112.5476 cm^3
• 极化性: 38.307903 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7