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

• ChemBase编号: 850517
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CCc3c[nH]c4c3cccc4)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N5O3/c1-3-20-12-25(31-35-20)27(34)30-15-23-17(2)28-14-19-16-32(11-10-21(19)23)26(33)9-8-18-13-29-24-7-5-4-6-22(18)24/h4-7,12-14,29H,3,8-11,15-16H2,1-2H3,(H,30,34)
• InChIKey: GPQBFCCCUPHKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.946123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5732446
• LogD (pH = 7.4): 2.741388
• Log P: 2.7440627
• 摩尔折射率: 134.3569 cm^3
• 极化性: 51.372055 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -6.71
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6