N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 862628
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H21N3O2/c1-10-14(8-18-15(19)11-3-5-20-9-11)13-2-4-16-6-12(13)7-17-10/h7,11,16H,2-6,8-9H2,1H3,(H,18,19)
• InChIKey: LKEVTQFRXKBMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -0.08
• 极化表面积: 63.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.279622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4667099
• LogD (pH = 7.4): -1.9344724
• Log P: -0.43785948
• 摩尔折射率: 76.9631 cm^3
• 极化性: 29.6566 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3