N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide

• ChemBase编号: 736355
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(C(=O)NCCC(=O)Nc2cc(ccc2F)F)c2c(cncc2)ccc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)CCNC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H15F2N3O2/c20-13-4-5-16(21)17(10-13)24-18(25)7-9-23-19(26)15-3-1-2-12-11-22-8-6-14(12)15/h1-6,8,10-11H,7,9H2,(H,23,26)(H,24,25)
• InChIKey: YVDWOHPLLLQPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide
• IUPAC传统名: N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide
• 别名: N-{3-[(2,5-difluorophenyl)amino]-3-oxopropyl}isoquinoline-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.664109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.238668
• LogD (pH = 7.4): 2.2538478
• Log P: 2.2540684
• 摩尔折射率: 93.8205 cm^3
• 极化性: 35.430557 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5