N-({3-methyl-7-[4-(propan-2-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 398466
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C28H31N3O3S/c1-18(2)34-22-11-9-20(10-12-22)28(33)31-14-13-23-21(17-31)15-29-19(3)25(23)16-30-27(32)24-7-5-6-8-26(24)35-4/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,30,32)
• InChIKey: BXWRYGSTPUOQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(propan-2-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(4-isopropoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(4-isopropoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8212206
• LogD (pH = 7.4): 3.989343
• Log P: 3.9920158
• 摩尔折射率: 142.2638 cm^3
• 极化性: 53.762005 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.28
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5