N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 636658
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O3S/c1-17-23(14-29-25(32)12-18-9-11-34-16-18)22-8-10-30(15-20(22)13-28-17)26(33)7-6-24(31)19-2-4-21(27)5-3-19/h2-5,9,11,13,16H,6-8,10,12,14-15H2,1H3,(H,29,32)
• InChIKey: JPQVJKOCDPJADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.205486
• LogD (pH = 7.4): 2.37365
• Log P: 2.3763237
• 摩尔折射率: 129.2878 cm^3
• 极化性: 48.874744 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.76
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8