N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 715547
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)OC
• InChI: InChI=1S/C24H26N4O4S/c1-15-20(11-27-24(30)22-12-25-14-33-22)19-6-7-28(13-17(19)10-26-15)23(29)9-16-8-18(31-2)4-5-21(16)32-3/h4-5,8,10,12,14H,6-7,9,11,13H2,1-3H3,(H,27,30)
• InChIKey: IFYKFLCOYBCKER-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0333191
• LogD (pH = 7.4): 1.201466
• Log P: 1.2041421
• 摩尔折射率: 125.8446 cm^3
• 极化性: 47.611156 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.94
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5