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

• ChemBase编号: 323901
• 分子式: C23H23FN4O2S
• 平均质量: 438.5177232
• 单一同位素质量: 438.15257522
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)Cc3cc(F)ccc3)CC2)cnc1C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C23H23FN4O2S/c1-14-20(11-26-23(30)21-13-31-15(2)27-21)19-6-7-28(12-17(19)10-25-14)22(29)9-16-4-3-5-18(24)8-16/h3-5,8,10,13H,6-7,9,11-12H2,1-2H3,(H,26,30)
• InChIKey: WGTBQYJDNGSSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.415025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8678416
• LogD (pH = 7.4): 2.0359886
• Log P: 2.0386622
• 摩尔折射率: 117.4192 cm^3
• 极化性: 43.996597 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5