3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 572648
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2c3c(CC2)cccc3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H24N4O3S/c1-14-7-8-16(22-27(2,25)26)13-17(14)21-19(24)20-10-12-23-11-9-15-5-3-4-6-18(15)23/h3-8,13,22H,9-12H2,1-2H3,(H2,20,21,24)
• InChIKey: OIVVFKGYMYUVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-{3-[({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9300158
• LogD (pH = 7.4): 1.9363004
• Log P: 1.9373006
• 摩尔折射率: 108.046 cm^3
• 极化性: 40.72238 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.42
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5