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

• ChemBase编号: 838190
• 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)c3cc4c(OCCO4)cc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H27N3O5S/c1-18-23(15-28-35(31,32)17-19-5-3-2-4-6-19)22-9-10-29(16-21(22)14-27-18)26(30)20-7-8-24-25(13-20)34-12-11-33-24/h2-8,13-14,28H,9-12,15-17H2,1H3
• InChIKey: ZZMTVMMHTOCYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-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-6-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-6-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: 10.078611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6094418
• LogD (pH = 7.4): 1.7752781
• Log P: 1.7787464
• 摩尔折射率: 132.4986 cm^3
• 极化性: 51.32325 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: 2.55
• LOG S: -5.41
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5