3-[(2-fluorophenyl)formamido]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 850362
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: c1(C(=O)NCCC(=O)NCCN2CCOCC2)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCN1CCOCC1
• InChI: InChI=1S/C16H22FN3O3/c17-14-4-2-1-3-13(14)16(22)19-6-5-15(21)18-7-8-20-9-11-23-12-10-20/h1-4H,5-12H2,(H,18,21)(H,19,22)
• InChIKey: GJPLJOQFBREQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 2-fluoro-N-{3-[(2-morpholin-4-ylethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.248561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6729512
• LogD (pH = 7.4): 0.0943562
• Log P: 0.12213768
• 摩尔折射率: 84.846 cm^3
• 极化性: 32.16662 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7