3-(2,3-dihydro-1H-inden-2-yl)-1-(3-methanesulfonamido-4-methoxyphenyl)-3-methylurea

• ChemBase编号: 743399
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(C2Cc3c(C2)cccc3)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N3O4S/c1-22(16-10-13-6-4-5-7-14(13)11-16)19(23)20-15-8-9-18(26-2)17(12-15)21-27(3,24)25/h4-9,12,16,21H,10-11H2,1-3H3,(H,20,23)
• InChIKey: GNGJRNQYNVGMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(3-methanesulfonamido-4-methoxyphenyl)-3-methylurea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(3-methanesulfonamido-4-methoxyphenyl)-3-methylurea
• 别名: N-[5-({[2,3-dihydro-1H-inden-2-yl(methyl)amino]carbonyl}amino)-2-methoxyphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.493582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6491376
• LogD (pH = 7.4): 1.4344618
• Log P: 1.6530206
• 摩尔折射率: 104.8849 cm^3
• 极化性: 40.41813 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.09
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4