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

• ChemBase编号: 507414
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C26H24N4O4S/c1-15-3-4-20-17(9-25(32)34-22(20)7-15)8-24(31)30-6-5-19-18(13-30)10-28-16(2)21(19)11-29-26(33)23-12-27-14-35-23/h3-4,7,9-10,12,14H,5-6,8,11,13H2,1-2H3,(H,29,33)
• InChIKey: YZHGBSNVLWRAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4581699
• LogD (pH = 7.4): 1.6263169
• Log P: 1.628993
• 摩尔折射率: 132.6908 cm^3
• 极化性: 49.709835 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.61
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5