N-(1-methoxybutan-2-yl)-3-{methyl[(methylcarbamoyl)methyl]sulfamoyl}benzamide

• ChemBase编号: 555194
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N(CC(=O)NC)C)c1cc(C(=O)NC(COC)CC)ccc1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)N(CC(=O)NC)C)CC
• InChI: InChI=1S/C16H25N3O5S/c1-5-13(11-24-4)18-16(21)12-7-6-8-14(9-12)25(22,23)19(3)10-15(20)17-2/h6-9,13H,5,10-11H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: HDNDDDYCSRTETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-3-{methyl[(methylcarbamoyl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-3-[methyl(methylcarbamoyl)methylsulfamoyl]benzamide
• 别名: N-[1-(methoxymethyl)propyl]-3-({methyl[2-(methylamino)-2-oxoethyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.931477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11221639
• LogD (pH = 7.4): -0.11221637
• Log P: -0.11221625
• 摩尔折射率: 94.7742 cm^3
• 极化性: 37.00114 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.32
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8