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

• ChemBase编号: 822100
• 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)c2c(c3nc[nH]n3)cccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H23N5O3/c1-14-6-7-18(28-14)17(25-8-10-27-11-9-25)12-21-20(26)16-5-3-2-4-15(16)19-22-13-23-24-19/h2-7,13,17H,8-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: ODYDASCBGANKNG-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]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.830008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2644794
• LogD (pH = 7.4): 1.65892
• Log P: 1.6832535
• 摩尔折射率: 117.2227 cm^3
• 极化性: 40.14025 Å^3
• 极化表面积: 96.28 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: 2
• Log P: 0.06
• LOG S: -3.34
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 6