N-[3-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]carbamoyl}amino)-4-fluorophenyl]acetamide

• ChemBase编号: 820768
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: O=C(Nc1cc(ccc1F)NC(=O)C)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23FN4O2/c1-14(26)23-17-7-8-18(21)19(11-17)24-20(27)22-9-4-10-25-12-15-5-2-3-6-16(15)13-25/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,23,26)(H2,22,24,27)
• InChIKey: HLHQMHZMVNWIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• IUPAC传统名: N-[3-({[3-(1,3-dihydroisoindol-2-yl)propyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• 别名: N-{3-[({[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]amino}carbonyl)amino]-4-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.411776
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.22042342
• LogD (pH = 7.4): 1.5052997
• Log P: 2.0358038
• 摩尔折射率: 105.6255 cm^3
• 极化性: 38.643715 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6