3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase编号: 749624
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c2oc(cc2ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-9-13-5-4-6-14(15(13)23-10)19-16(22)17-7-8-21-12(3)18-11(2)20-21/h4-6,9H,7-8H2,1-3H3,(H2,17,19,22)
• InChIKey: JYTDNBCBCIWEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(2-methyl-1-benzofuran-7-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-(2-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.572609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9139506
• LogD (pH = 7.4): 1.9148455
• Log P: 1.9148854
• 摩尔折射率: 99.7168 cm^3
• 极化性: 33.37586 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 1.76
• LOG S: -2.99
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4