N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 366329
• 分子式: C24H24ClN3O3S
• 平均质量: 469.98366
• 单一同位素质量: 469.12269032
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O3S/c1-16-20(13-27-23(29)11-18-5-4-10-32-18)19-8-9-28(14-17(19)12-26-16)24(30)15-31-22-7-3-2-6-21(22)25/h2-7,10,12H,8-9,11,13-15H2,1H3,(H,27,29)
• InChIKey: UEHWAOLZRCDAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({7-[(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.899138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7370727
• LogD (pH = 7.4): 2.905234
• Log P: 2.9079077
• 摩尔折射率: 124.912 cm^3
• 极化性: 48.04078 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: 2.62
• LOG S: -5.59
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7