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

• ChemBase编号: 469119
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2c(c3ncc[nH]3)cccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H24N4O3/c1-15-6-7-19(28-15)18(25-10-12-27-13-11-25)14-24-21(26)17-5-3-2-4-16(17)20-22-8-9-23-20/h2-9,18H,10-14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: BVRHEOKNEXCWMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.355582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80158234
• LogD (pH = 7.4): 1.7699023
• Log P: 1.7980546
• 摩尔折射率: 117.0065 cm^3
• 极化性: 41.006107 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.48
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6