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

• ChemBase编号: 768393
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(CNC(=O)C2OCCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C1CCCO1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H19N3O3/c1-12-6-7-14(11-19-12)23-17-13(4-2-8-18-17)10-20-16(21)15-5-3-9-22-15/h2,4,6-8,11,15H,3,5,9-10H2,1H3,(H,20,21)
• InChIKey: HQGZELJUYDWQPW-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)oxolane-2-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)oxolane-2-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.203592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0152782
• LogD (pH = 7.4): 1.1502124
• Log P: 1.152263
• 摩尔折射率: 84.5469 cm^3
• 极化性: 32.859097 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: 1.04
• LOG S: -3.15
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5