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

• ChemBase编号: 865500
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNC(=O)c3noc(c3)CC)c(nc2)C)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C26H25N5O5/c1-3-17-10-22(29-36-17)24(33)28-12-21-15(2)27-11-16-13-30(9-8-18(16)21)23(32)14-31-25(34)19-6-4-5-7-20(19)26(31)35/h4-7,10-11H,3,8-9,12-14H2,1-2H3,(H,28,33)
• InChIKey: XUWXRTBGKBMQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-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-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-({7-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-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: 12.330912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81400377
• LogD (pH = 7.4): 0.98214245
• Log P: 0.9848202
• 摩尔折射率: 131.5999 cm^3
• 极化性: 48.237274 Å^3
• 极化表面积: 125.71 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.64
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5