3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate

• ChemBase编号: 5215
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
• InChIKey: ITYCDQJBLCTIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate
• IUPAC传统名: 3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate
• 别名: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

登记号

• PubChem SID: 99444043; 160968644
• PubChem CID: 3236724

理论计算性质

JChem

• Acid pKa: 10.401922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7351103
• LogD (pH = 7.4): 1.8158343
• Log P: 1.8173838
• 摩尔折射率: 91.4379 cm^3
• 极化性: 35.359215 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -4.06
• 溶解度: 3.08e-02 g/l

详细说明

DrugBank - DB07572

Drug information: experimental