1-(cyclohex-1-en-1-ylmethyl)-3-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase编号: 486692
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2=CCCCC2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H23N3O4S/c1-23-15-9-8-13(10-14(15)19-24(2,21)22)18-16(20)17-11-12-6-4-3-5-7-12/h6,8-10,19H,3-5,7,11H2,1-2H3,(H2,17,18,20)
• InChIKey: NWVNVXHLJBXXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-en-1-ylmethyl)-3-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC传统名: 1-(cyclohex-1-en-1-ylmethyl)-3-(3-methanesulfonamido-4-methoxyphenyl)urea
• 别名: N-[5-({[(cyclohex-1-en-1-ylmethyl)amino]carbonyl}amino)-2-methoxyphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.4940867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0993336
• LogD (pH = 7.4): 0.8848362
• Log P: 1.1032121
• 摩尔折射率: 94.1588 cm^3
• 极化性: 36.13173 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5