N-(1-hydroxybutan-2-yl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 709858
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)c1cccc(c1)OC)Cc1cccnc1)CO
• InChI: InChI=1S/C22H24N2O4/c1-3-18(15-25)24(14-16-6-5-11-23-13-16)22(26)21-10-9-20(28-21)17-7-4-8-19(12-17)27-2/h4-13,18,25H,3,14-15H2,1-2H3
• InChIKey: BLGSKHSSEZGYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.093653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.424586
• LogD (pH = 7.4): 2.495827
• Log P: 2.4968362
• 摩尔折射率: 106.4884 cm^3
• 极化性: 42.020416 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.18
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8