1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 726666
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nnn(c1)CCC)NC(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N6O3/c1-3-6-23-12-16(20-21-23)19-17(24)18-11-14(15-5-4-13(2)26-15)22-7-9-25-10-8-22/h4-5,12,14H,3,6-11H2,1-2H3,(H2,18,19,24)
• InChIKey: CUKCOBZCQZZAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.921611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0993537
• LogD (pH = 7.4): 1.4587315
• Log P: 1.466051
• 摩尔折射率: 110.2579 cm^3
• 极化性: 36.71646 Å^3
• 极化表面积: 97.45 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 7