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

• ChemBase编号: 388694
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc(OC)ccc3)CC2)cnc1C)CC
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)CC)C
• InChI: InChI=1S/C21H27N3O4S/c1-4-29(26,27)23-13-20-15(2)22-12-17-14-24(9-8-19(17)20)21(25)11-16-6-5-7-18(10-16)28-3/h5-7,10,12,23H,4,8-9,11,13-14H2,1-3H3
• InChIKey: HNEWMXJWPLLROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.737313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5511311
• LogD (pH = 7.4): 0.71761626
• Log P: 0.7204428
• 摩尔折射率: 112.1918 cm^3
• 极化性: 43.836884 Å^3

Provided by Chembridge

• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.84