3,5-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 744162
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(onc1C)C
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1c(C)noc1C)CCNC2
• InChI: InChI=1S/C16H20N4O2/c1-9-14(13-4-5-17-6-12(13)7-18-9)8-19-16(21)15-10(2)20-22-11(15)3/h7,17H,4-6,8H2,1-3H3,(H,19,21)
• InChIKey: MDFPPBITHLIHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.378706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.049405
• LogD (pH = 7.4): -1.5171534
• Log P: -0.020552738
• 摩尔折射率: 84.8211 cm^3
• 极化性: 31.237024 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.49
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3