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

• ChemBase编号: 455289
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1(C(=O)c2cc(c3cc(ccc3)C)ccc2)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C27H29N3O2S/c1-18-6-4-7-20(12-18)21-8-5-9-22(13-21)27(32)30-11-10-24-23(16-30)14-28-19(2)25(24)15-29-26(31)17-33-3/h4-9,12-14H,10-11,15-17H2,1-3H3,(H,29,31)
• InChIKey: GOGYHEDYNZCVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-({3-methyl-7-[(3'-methyl-3-biphenylyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.00588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4973211
• LogD (pH = 7.4): 3.6654608
• Log P: 3.668134
• 摩尔折射率: 135.8614 cm^3
• 极化性: 52.775814 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5