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

• ChemBase编号: 327521
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: N1(C(=O)c2c(C)cccc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H23N3O2S/c1-15-5-3-4-6-19(15)23(28)26-9-7-20-18(13-26)11-24-16(2)21(20)12-25-22(27)17-8-10-29-14-17/h3-6,8,10-11,14H,7,9,12-13H2,1-2H3,(H,25,27)
• InChIKey: QSTUCXLLWPWEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(2-methylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[3-methyl-7-(2-methylbenzoyl)-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): 2.8711553
• LogD (pH = 7.4): 3.0392776
• Log P: 3.0419505
• 摩尔折射率: 116.0213 cm^3
• 极化性: 43.10694 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4