1-(azepan-1-yl)-3-[4-(2H3)methyl(2H4)benzenesulfonyl]urea

• ChemBase编号: 178697
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1c(ccc(c1)S(=O)(=O)NC(=O)NN1CCCCCC1)C
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1
• InChI: InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
• InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[4-(^2H₃)methyl(^2H₄)benzenesulfonyl]urea
• IUPAC传统名: 1-(azepan-1-yl)-3-[4-(^2H₃)methyl(^2H₄)benzenesulfonyl]urea
• 别名: N-[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methylbenzenesulfonamide-d7; 1-(4-Methylphenyl-d7-sulfonyl)-3-(hexahydro-1H-azepin-1-yl)urea; 1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea-d7; Diabewas-d7; N-(p-Toluenesulfonyl)-N'-hexa-methyleniminourea-d7; NSC 70762; -d7 Norglycin-d7; Tolanase-d7; Tolinase-d7; U 17835-d7; Tolazamide-d7

登记号

• PubChem SID: 164234607
• PubChem CID: 71752604

理论计算性质

• Acid pKa: 4.0720177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0754167
• LogD (pH = 7.4): 0.9706159
• Log P: 1.91199
• 摩尔折射率: 81.3361 cm^3
• 极化性: 32.29115 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T534502

Labelled Tolazamide, an antidiabetic.

参考文献

• Welling, et al.: J. Pharmac. Sci., 71, 1259 (1982)