3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 638652
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H20N4O3/c1-10-14(13-4-5-17-7-11(13)8-18-10)9-19-15(21)3-2-12-6-16(22)20-23-12/h6,8,17H,2-5,7,9H2,1H3,(H,19,21)(H,20,22)
• InChIKey: BLWMUDJCCHZLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.976518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3896633
• LogD (pH = 7.4): -0.8066207
• Log P: -0.82226324
• 摩尔折射率: 86.0582 cm^3
• 极化性: 32.228703 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 3
• Log P: -1.0
• LOG S: -0.66
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5