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

• ChemBase编号: 405454
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cccs1)C)OC
• InChI: InChI=1S/C26H29N3O4S/c1-17-23(15-28-25(30)13-21-5-4-10-34-21)22-8-9-29(16-19(22)14-27-17)26(31)12-18-11-20(32-2)6-7-24(18)33-3/h4-7,10-11,14H,8-9,12-13,15-16H2,1-3H3,(H,28,30)
• InChIKey: PSAPPIGVLSMUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({7-[(2,5-dimethoxyphenyl)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: 14.926418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1351194
• LogD (pH = 7.4): 2.303283
• Log P: 2.3059566
• 摩尔折射率: 131.7934 cm^3
• 极化性: 50.493126 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.33
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6