dimethyl({[3-methyl-7-(3-methylfuran-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine

• ChemBase编号: 425218
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3c(cco3)C)CC2)cnc1C)N(C)C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H24N4O4S/c1-12-6-8-26-17(12)18(23)22-7-5-15-14(11-22)9-19-13(2)16(15)10-20-27(24,25)21(3)4/h6,8-9,20H,5,7,10-11H2,1-4H3
• InChIKey: GOQVNEYCOZCHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[3-methyl-7-(3-methylfuran-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[3-methyl-7-(3-methylfuran-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[3-methyl-7-(3-methyl-2-furoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.870173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21529296
• LogD (pH = 7.4): -0.04885905
• Log P: -0.04608278
• 摩尔折射率: 102.805 cm^3
• 极化性: 39.475372 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.65
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3