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

• ChemBase编号: 501682
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cc(n3cnnc3)ccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H23N5O3/c1-15-5-6-19(28-15)18(24-7-9-27-10-8-24)12-21-20(26)16-3-2-4-17(11-16)25-13-22-23-14-25/h2-6,11,13-14,18H,7-10,12H2,1H3,(H,21,26)
• InChIKey: NXWPCDXEMNLTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30770412
• LogD (pH = 7.4): 0.6866824
• Log P: 0.69446725
• 摩尔折射率: 117.1147 cm^3
• 极化性: 40.140457 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.48
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6