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

• ChemBase编号: 721430
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)COc3c(OC)cccc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H29N3O5S/c1-19-23(15-28-35(31,32)18-20-8-4-3-5-9-20)22-12-13-29(16-21(22)14-27-19)26(30)17-34-25-11-7-6-10-24(25)33-2/h3-11,14,28H,12-13,15-18H2,1-2H3
• InChIKey: YNVXEJCCYJDGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.5

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.078622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6013458
• LogD (pH = 7.4): 1.7672031
• Log P: 1.7706716
• 摩尔折射率: 133.296 cm^3
• 极化性: 52.26133 Å^3
• 极化表面积: 97.83 Å^2