N-({7-[2-(4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 334853
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: N1(C(=O)Cc2ccc(F)cc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN5O2/c1-16-21(12-27-22(30)14-28-9-7-25-15-28)20-6-8-29(13-18(20)11-26-16)23(31)10-17-2-4-19(24)5-3-17/h2-5,7,9,11,15H,6,8,10,12-14H2,1H3,(H,27,30)
• InChIKey: KPXXCYGCEDERCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.722499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10190644
• LogD (pH = 7.4): 0.7345031
• Log P: 0.7965608
• 摩尔折射率: 114.822 cm^3
• 极化性: 43.291084 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6