1-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 712583
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-6-7-16(12-21-14)25-17-15(5-3-10-20-17)11-22-18(23)19(13-24-2)8-4-9-19/h3,5-7,10,12H,4,8-9,11,13H2,1-2H3,(H,22,23)
• InChIKey: PYGZFEXJKXUATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.756733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7143805
• LogD (pH = 7.4): 1.8493154
• Log P: 1.8513654
• 摩尔折射率: 93.8343 cm^3
• 极化性: 36.5347 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: 0.89
• LOG S: -2.45
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7