N-(3-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide

• ChemBase编号: 688385
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)NC1Cc2c(C1)cccc2
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-7-8-16(21-19(24)12-26-2)11-18(13)23-20(25)22-17-9-14-5-3-4-6-15(14)10-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: GRUOJVRXRKZLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(3-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide
• 别名: N-(3-{[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]amino}-4-methylphenyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.901602
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7908869
• LogD (pH = 7.4): 2.7908854
• Log P: 2.7908869
• 摩尔折射率: 103.1994 cm^3
• 极化性: 38.067966 Å^3
• 极化表面积: 79.46 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: 3.14
• LOG S: -4.46
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5