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

• ChemBase编号: 505922
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-15-7-8-17(23-20(26)14-28-2)13-18(15)24-21(27)22-10-12-25-11-9-16-5-3-4-6-19(16)25/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: WYGYRXVPZYJKFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.620477
• LogD (pH = 7.4): 2.6276565
• Log P: 2.6277502
• 摩尔折射率: 112.6792 cm^3
• 极化性: 40.979546 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7