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

• ChemBase编号: 656088
• 分子式: C23H21ClFN3O2S
• 平均质量: 457.9481432
• 单一同位素质量: 457.10270383
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H21ClFN3O2S/c1-14-19(12-27-23(30)21-3-2-8-31-21)18-6-7-28(13-16(18)11-26-14)22(29)9-15-4-5-17(25)10-20(15)24/h2-5,8,10-11H,6-7,9,12-13H2,1H3,(H,27,30)
• InChIKey: VSLCYBWIIIHNOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.06634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.217062
• LogD (pH = 7.4): 3.385207
• Log P: 3.3878806
• 摩尔折射率: 119.8368 cm^3
• 极化性: 45.009792 Å^3
• 极化表面积: 62.3 Å^2