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

• ChemBase编号: 460506
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(OCC2OCCC2)cccc1)C)C
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O5S/c1-19(25(2,21)22)10-9-17-16(20)18-14-7-3-4-8-15(14)24-12-13-6-5-11-23-13/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H2,17,18,20)
• InChIKey: APWGFMLBMZLHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.985121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.102582015
• LogD (pH = 7.4): 0.10257142
• Log P: 0.10258215
• 摩尔折射率: 95.1036 cm^3
• 极化性: 37.11664 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7