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

• ChemBase编号: 365231
• 分子式: C28H24FN3O2S
• 平均质量: 485.5724632
• 单一同位素质量: 485.15732624
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C28H24FN3O2S/c1-18-26(15-31-27(33)22-10-12-35-17-22)25-9-11-32(16-23(25)14-30-18)28(34)21-4-2-3-20(13-21)19-5-7-24(29)8-6-19/h2-8,10,12-14,17H,9,11,15-16H2,1H3,(H,31,33)
• InChIKey: LTSOOGQMNOXFSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.147661
• LogD (pH = 7.4): 4.3157835
• Log P: 4.318456
• 摩尔折射率: 136.3327 cm^3
• 极化性: 51.926933 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -8.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5