1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(5-propyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 425124
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1([nH]c(nn1)CCC)NC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-5-14-19-15(22-21-14)20-16(23)18-10-11-6-7-13-12(8-11)9-17(2,3)24-13/h6-8H,4-5,9-10H2,1-3H3,(H3,18,19,20,21,22,23)
• InChIKey: XAJHMCGBGMPNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.277859
• LogD (pH = 7.4): 2.2587206
• Log P: 2.2784264
• 摩尔折射率: 94.2497 cm^3
• 极化性: 34.578278 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.56
• LOG S: -4.64
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5