2-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 708710
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CNC(=O)N)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CNC(=O)N
• InChI: InChI=1S/C19H19FN4O2/c1-11-15-8-12(9-22-17(25)10-23-19(21)26)2-7-16(15)24-18(11)13-3-5-14(20)6-4-13/h2-8,24H,9-10H2,1H3,(H,22,25)(H3,21,23,26)
• InChIKey: PTSUSHCLZMFLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-[(aminocarbonyl)amino]-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.89803
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 1.8011439
• LogD (pH = 7.4): 1.8011439
• Log P: 1.8011439
• 摩尔折射率: 96.8132 cm^3
• 极化性: 38.787697 Å^3
• 极化表面积: 100.01 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: 2
• 质子供体: 4
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5