N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenoxypropanamide

• ChemBase编号: 563881
• 分子式: C25H28N4O3S2
• 平均质量: 496.64482
• 单一同位素质量: 496.16028278
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1scc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C25H28N4O3S2/c1-17-15-33-25(28-17)34-16-24(31)29-10-8-21-19(14-29)12-26-18(2)22(21)13-27-23(30)9-11-32-20-6-4-3-5-7-20/h3-7,12,15H,8-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: CAEGGIBXKSEDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenoxypropanamide
• IUPAC传统名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-3-phenoxypropanamide
• 别名: N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.988844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0886486
• LogD (pH = 7.4): 2.2568514
• Log P: 2.2595255
• 摩尔折射率: 134.8734 cm^3
• 极化性: 51.94353 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.93
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9