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

• ChemBase编号: 348639
• 分子式: C25H25FN4O3S
• 平均质量: 480.5544032
• 单一同位素质量: 480.1631399
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)CCC(=O)c3ccc(cc3)F)CC2)cnc1C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C25H25FN4O3S/c1-15-21(12-28-25(33)22-14-34-16(2)29-22)20-9-10-30(13-18(20)11-27-15)24(32)8-7-23(31)17-3-5-19(26)6-4-17/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,28,33)
• InChIKey: JZKGYBMKRKKJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5224085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6126032
• LogD (pH = 7.4): 1.7807505
• Log P: 1.7834243
• 摩尔折射率: 127.4077 cm^3
• 极化性: 47.75897 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.05
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7