N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 347923
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(onc3C)C)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)Cc1c(C)noc1C
• InChI: InChI=1S/C24H28N4O4S/c1-16-23(13-26-33(30,31)15-19-7-5-4-6-8-19)21-9-10-28(14-20(21)12-25-16)24(29)11-22-17(2)27-32-18(22)3/h4-8,12,26H,9-11,13-15H2,1-3H3
• InChIKey: HSVVYTDGEJWOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({7-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7718803
• LogD (pH = 7.4): 0.9377868
• Log P: 0.94125605
• 摩尔折射率: 126.7758 cm^3
• 极化性: 48.589054 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.08
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6