N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 604643
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(CNC(=O)c1cc(C)c([nH]c1=O)C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-10-7-15(18(24)21-12(10)3)17(23)20-8-13(22)9-25-14-4-5-16(19)11(2)6-14/h4-7,13,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: BPXLQBZDPNOUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5974518
• LogD (pH = 7.4): 1.5973572
• Log P: 1.5974531
• 摩尔折射率: 97.3003 cm^3
• 极化性: 36.761703 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.54
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6