1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase编号: 821702
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C16H21N5O2/c1-4-14-17-15(19-21(14)3)18-16(22)20(2)10-12-9-11-7-5-6-8-13(11)23-12/h5-8,12H,4,9-10H2,1-3H3,(H,18,19,22)
• InChIKey: LYSDPARROGIHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-methylurea
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methylurea
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.652495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3121943
• LogD (pH = 7.4): 2.312172
• Log P: 2.312195
• 摩尔折射率: 100.0142 cm^3
• 极化性: 32.7326 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.47
• LOG S: -3.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4