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

• ChemBase编号: 401032
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O5/c1-3-19-11-22(29-35-19)26(32)28-13-21-16(2)27-12-18-14-30(9-8-20(18)21)25(31)7-5-17-4-6-23-24(10-17)34-15-33-23/h4,6,10-12H,3,5,7-9,13-15H2,1-2H3,(H,28,32)
• InChIKey: NVVDOWCSKWVIFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0977159
• LogD (pH = 7.4): 2.2658596
• Log P: 2.268534
• 摩尔折射率: 129.0373 cm^3
• 极化性: 48.691845 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.45
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 6