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

• ChemBase编号: 718100
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)c2sc(cc2)C)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C)CCOc1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-17-8-9-23(32-17)25(30)28-12-10-21-19(16-28)14-26-18(2)22(21)15-27-24(29)11-13-31-20-6-4-3-5-7-20/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,29)
• InChIKey: IPUASLZNOQMTGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0357585
• LogD (pH = 7.4): 3.203898
• Log P: 3.206571
• 摩尔折射率: 125.8115 cm^3
• 极化性: 47.692207 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: 3.22
• LOG S: -6.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7