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

• ChemBase编号: 520403
• 分子式: C24H27N3O3S2
• 平均质量: 469.61948
• 单一同位素质量: 469.14938374
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCc3sccc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)CCc1cccs1
• InChI: InChI=1S/C24H27N3O3S2/c1-18-23(15-26-32(29,30)17-19-6-3-2-4-7-19)22-11-12-27(16-20(22)14-25-18)24(28)10-9-21-8-5-13-31-21/h2-8,13-14,26H,9-12,15-17H2,1H3
• InChIKey: VBCCSRWZMYJSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(thiophen-2-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[3-(thiophen-2-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({3-methyl-7-[3-(2-thienyl)propanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4339006
• LogD (pH = 7.4): 2.5997605
• Log P: 2.6032293
• 摩尔折射率: 127.2375 cm^3
• 极化性: 49.553406 Å^3
• 极化表面积: 79.37 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: 1.69
• LOG S: -5.61
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7