N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 781009
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCCc2cc(ncn2)O)ccc1
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H17N3O3/c1-12-5-6-16(24-12)13-3-2-4-14(9-13)18(23)19-8-7-15-10-17(22)21-11-20-15/h2-6,9-11H,7-8H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: IPBPALLEDGOBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.732831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3649318
• LogD (pH = 7.4): 2.3649151
• Log P: 2.3649352
• 摩尔折射率: 90.4584 cm^3
• 极化性: 34.830063 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.03
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5