5-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 345953
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(sc(cc1)COC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H19N3O3S/c1-13-5-6-15(11-21-13)25-19-14(4-3-9-20-19)10-22-18(23)17-8-7-16(26-17)12-24-2/h3-9,11H,10,12H2,1-2H3,(H,22,23)
• InChIKey: FMAJYHRYNREQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.74716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3469179
• LogD (pH = 7.4): 2.4818525
• Log P: 2.483903
• 摩尔折射率: 99.7188 cm^3
• 极化性: 37.96094 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.33
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6