N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(dimethylcarbamoyl)phenyl}pyridine-2-carboxamide

• ChemBase编号: 725153
• 分子式: C27H25ClN4O3
• 平均质量: 488.9654
• 单一同位素质量: 488.16151836
• SMILES: c1(oc(cc1)CNCc1cc(C(=O)N(C)C)cc(NC(=O)c2ncccc2)c1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C27H25ClN4O3/c1-32(2)27(34)20-12-18(13-22(15-20)31-26(33)24-8-3-4-11-30-24)16-29-17-23-9-10-25(35-23)19-6-5-7-21(28)14-19/h3-15,29H,16-17H2,1-2H3,(H,31,33)
• InChIKey: MOTVBRXOBDUOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(dimethylcarbamoyl)phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(dimethylcarbamoyl)phenyl}pyridine-2-carboxamide
• 别名: N-{3-[({[5-(3-chlorophenyl)-2-furyl]methyl}amino)methyl]-5-[(dimethylamino)carbonyl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.838818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3840818
• LogD (pH = 7.4): 3.8470666
• Log P: 4.0456405
• 摩尔折射率: 138.0044 cm^3
• 极化性: 53.032944 Å^3
• 极化表面积: 87.47 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: 3.36
• LOG S: -6.89
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8