3-[(2-fluorophenyl)formamido]-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 695937
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(C(=O)NCCC(=O)NCC2(c3ccccc3)CCOCC2)c(F)cccc1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C22H25FN2O3/c23-19-9-5-4-8-18(19)21(27)24-13-10-20(26)25-16-22(11-14-28-15-12-22)17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,27)(H,25,26)
• InChIKey: YXPOFICDJVPRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-oxo-3-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.251882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2555852
• LogD (pH = 7.4): 2.2555847
• Log P: 2.2555852
• 摩尔折射率: 105.539 cm^3
• 极化性: 40.172726 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.72
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7