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

• ChemBase编号: 784463
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)CCC(=O)c4ccc(cc4)OC)CC3)cnc2C)scnc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C25H26N4O4S/c1-16-21(12-28-25(32)23-13-26-15-34-23)20-9-10-29(14-18(20)11-27-16)24(31)8-7-22(30)17-3-5-19(33-2)6-4-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,28,32)
• InChIKey: QFFHEKSGPOBKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-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: 14.049751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.935752
• LogD (pH = 7.4): 1.1039019
• Log P: 1.1065754
• 摩尔折射率: 129.3699 cm^3
• 极化性: 48.83107 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.85
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7