5-{[(2,3-dihydro-1H-inden-2-yl)(propyl)carbamoyl]amino}-2-fluorobenzamide

• ChemBase编号: 422088
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)CCC)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: CCCN(C1Cc2c(C1)cccc2)C(=O)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C20H22FN3O2/c1-2-9-24(16-10-13-5-3-4-6-14(13)11-16)20(26)23-15-7-8-18(21)17(12-15)19(22)25/h3-8,12,16H,2,9-11H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: YUUXCAUSEYLMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dihydro-1H-inden-2-yl)(propyl)carbamoyl]amino}-2-fluorobenzamide
• IUPAC传统名: 5-{[(2,3-dihydro-1H-inden-2-yl)(propyl)carbamoyl]amino}-2-fluorobenzamide
• 别名: 5-({[2,3-dihydro-1H-inden-2-yl(propyl)amino]carbonyl}amino)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.4254
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3102252
• LogD (pH = 7.4): 3.310228
• Log P: 3.3102252
• 摩尔折射率: 100.3059 cm^3
• 极化性: 36.917675 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 3.23
• LOG S: -4.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5