2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 437883
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c3c(cnc2C)CNCC3)c(cc1)C)N
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O3S/c1-11-3-4-14(26(19,24)25)7-16(11)18(23)22-10-17-12(2)21-9-13-8-20-6-5-15(13)17/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,23)(H2,19,24,25)
• InChIKey: DFEVXJSTRVAAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.212006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.624689
• LogD (pH = 7.4): -1.0920498
• Log P: 0.18739183
• 摩尔折射率: 100.837 cm^3
• 极化性: 38.76084 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -2.23
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4