N-{3-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 547526
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1C)NC(=O)c1ccco1)Cc1ccccn1)CO
• InChI: InChI=1S/C23H25N3O4/c1-3-18(15-27)26(14-17-8-4-5-12-24-17)23(29)19-9-6-10-20(16(19)2)25-22(28)21-11-7-13-30-21/h4-13,18,27H,3,14-15H2,1-2H3,(H,25,28)
• InChIKey: YVVNLPREFNSUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{3-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(3-{[[1-(hydroxymethyl)propyl](pyridin-2-ylmethyl)amino]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.989509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7563982
• LogD (pH = 7.4): 2.7737257
• Log P: 2.774059
• 摩尔折射率: 115.064 cm^3
• 极化性: 42.94041 Å^3
• 极化表面积: 95.67 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: 2
• Log P: 1.68
• LOG S: -2.3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 8