N-{[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

• ChemBase编号: 756467
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccs1)CCOc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-17-21(15-26-23(28)10-12-30-19-6-3-2-4-7-19)20-9-11-27(16-18(20)14-25-17)24(29)22-8-5-13-31-22/h2-8,13-14H,9-12,15-16H2,1H3,(H,26,28)
• InChIKey: IYLGCBXHPSLXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• IUPAC传统名: N-{[3-methyl-7-(thiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• 别名: N-{[3-methyl-7-(2-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.892379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3898976
• LogD (pH = 7.4): 2.558037
• Log P: 2.5607104
• 摩尔折射率: 120.7552 cm^3
• 极化性: 45.933155 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7