N-(3-hydroxypropyl)-4-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 455921
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)N(Cc2ccncc2)CCCO)cc1
• Canonical SMILES: OCCCN(C(=O)c1ccc(cc1)c1ccc(o1)C)Cc1ccncc1
• InChI: InChI=1S/C21H22N2O3/c1-16-3-8-20(26-16)18-4-6-19(7-5-18)21(25)23(13-2-14-24)15-17-9-11-22-12-10-17/h3-12,24H,2,13-15H2,1H3
• InChIKey: RGQKISOIAAZDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-4-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(3-hydroxypropyl)-4-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3-hydroxypropyl)-4-(5-methyl-2-furyl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9453292
• LogD (pH = 7.4): 2.0533104
• Log P: 2.05493
• 摩尔折射率: 101.22 cm^3
• 极化性: 39.420406 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.93
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7