N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 600625
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)C2CCOCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-4-5-16(12-20-13)24-18-15(3-2-8-19-18)11-21-17(22)14-6-9-23-10-7-14/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,21,22)
• InChIKey: CSNULBUELFFOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)oxane-4-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.774891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9926517
• LogD (pH = 7.4): 1.1275866
• Log P: 1.1296366
• 摩尔折射率: 89.5579 cm^3
• 极化性: 34.696472 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.5
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5