N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide

• ChemBase编号: 666334
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N(CCCOc2cc(ccc2)CC)C)ncccc1O
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H22N2O3/c1-3-14-7-4-8-15(13-14)23-12-6-11-20(2)18(22)17-16(21)9-5-10-19-17/h4-5,7-10,13,21H,3,6,11-12H2,1-2H3
• InChIKey: AZOASEBDPCZMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5264096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4438245
• LogD (pH = 7.4): 3.2125869
• Log P: 3.4478502
• 摩尔折射率: 89.4416 cm^3
• 极化性: 34.119465 Å^3
• 极化表面积: 62.66 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: 3.48
• LOG S: -4.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7