3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 367996
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1ccc(OCc2sccc2)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1cccs1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H21N3O4S2/c1-19(25(2,21)22)10-9-17-16(20)18-13-5-7-14(8-6-13)23-12-15-4-3-11-24-15/h3-8,11H,9-10,12H2,1-2H3,(H2,17,18,20)
• InChIKey: SMXIKCHUGZYZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-methyl-N-{2-[({[4-(2-thienylmethoxy)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.190958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3213476
• LogD (pH = 7.4): 1.3213476
• Log P: 1.3213476
• 摩尔折射率: 98.3514 cm^3
• 极化性: 38.021397 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7