5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 333198
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)/C=C/C(C)C)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-5-17-10-20(25-29-17)22(28)24-12-19-15(4)23-11-16-13-26(9-8-18(16)19)21(27)7-6-14(2)3/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,24,28)/b7-6+
• InChIKey: DPWYAJNYGFDGDG-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.915504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0701127
• LogD (pH = 7.4): 2.2382338
• Log P: 2.240908
• 摩尔折射率: 113.4183 cm^3
• 极化性: 41.88303 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -6.26
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4