N-{3-[(butan-2-yl)(pyridin-3-ylmethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 316141
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)Nc2cc(C(=O)N(Cc3cnccc3)C(CC)C)ccc2)c(occ1)C
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)NC(=O)c1ccoc1C)Cc1cccnc1)C
• InChI: InChI=1S/C23H25N3O3/c1-4-16(2)26(15-18-7-6-11-24-14-18)23(28)19-8-5-9-20(13-19)25-22(27)21-10-12-29-17(21)3/h5-14,16H,4,15H2,1-3H3,(H,25,27)
• InChIKey: JXOJDKUVUKBSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(butan-2-yl)(pyridin-3-ylmethyl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(pyridin-3-ylmethyl)(sec-butyl)carbamoyl]phenyl}furan-3-carboxamide
• 别名: N-(3-{[sec-butyl(pyridin-3-ylmethyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.853631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.433383
• LogD (pH = 7.4): 3.5046122
• Log P: 3.505636
• 摩尔折射率: 114.2735 cm^3
• 极化性: 42.303772 Å^3
• 极化表面积: 75.44 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: 2.98
• LOG S: -3.3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7