N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 332249
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(oc(cc1)C)C(CCNCc1cc(C(=O)NCC)cc(NC(=O)c2ncccc2)c1)C
• Canonical SMILES: CCNC(=O)c1cc(CNCCC(c2ccc(o2)C)C)cc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H30N4O3/c1-4-27-24(30)20-13-19(16-26-12-10-17(2)23-9-8-18(3)32-23)14-21(15-20)29-25(31)22-7-5-6-11-28-22/h5-9,11,13-15,17,26H,4,10,12,16H2,1-3H3,(H,27,30)(H,29,31)
• InChIKey: FIAOBGYMTYPDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-[(ethylamino)carbonyl]-5-({[3-(5-methyl-2-furyl)butyl]amino}methyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.84729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1344671
• LogD (pH = 7.4): 1.639237
• Log P: 3.149358
• 摩尔折射率: 127.1691 cm^3
• 极化性: 47.435917 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.5
• LOG S: -6.19
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 9