3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 408439
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(N2CCOCC2)CNC(=O)CCc2n(cnn2)C)oc(cc1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-13-3-4-15(25-13)14(22-7-9-24-10-8-22)11-18-17(23)6-5-16-20-19-12-21(16)2/h3-4,12,14H,5-11H2,1-2H3,(H,18,23)
• InChIKey: JMHDDNKKHJSHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1308109
• LogD (pH = 7.4): -0.6832465
• Log P: -0.67314667
• 摩尔折射率: 95.0956 cm^3
• 极化性: 35.571114 Å^3
• 极化表面积: 85.42 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: 1
• Log P: -0.85
• LOG S: -2.32
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7