3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 712444
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H23N5O3/c1-12-8-13-9-14(4-5-15(13)25-12)20-17(23)18-10-16-21-19-11-22(16)6-3-7-24-2/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H2,18,20,23)
• InChIKey: LLNADGBAULXVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3551389
• LogD (pH = 7.4): 0.3552556
• Log P: 0.35525715
• 摩尔折射率: 96.6022 cm^3
• 极化性: 35.29013 Å^3
• 极化表面积: 90.3 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: 2
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7