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

• ChemBase编号: 838800
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C3Oc4c(OC3)cccc4)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H27N3O5S/c1-18-22(14-28-35(31,32)17-19-7-3-2-4-8-19)21-11-12-29(15-20(21)13-27-18)26(30)25-16-33-23-9-5-6-10-24(23)34-25/h2-10,13,25,28H,11-12,14-17H2,1H3
• InChIKey: YXOSWZCZTSNOOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6417775
• LogD (pH = 7.4): 1.807632
• Log P: 1.811103
• 摩尔折射率: 131.0723 cm^3
• 极化性: 51.538284 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.6
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5