N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 776285
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(c2ccc(cc2)F)(CNC(=O)CCN2OCCCC2)COCC1
• Canonical SMILES: O=C(NCC1(COCC1)c1ccc(cc1)F)CCN1CCCCO1
• InChI: InChI=1S/C18H25FN2O3/c19-16-5-3-15(4-6-16)18(8-12-23-14-18)13-20-17(22)7-10-21-9-1-2-11-24-21/h3-6H,1-2,7-14H2,(H,20,22)
• InChIKey: FORDFOYKJBFMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.069469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1276126
• LogD (pH = 7.4): 1.128384
• Log P: 1.1283939
• 摩尔折射率: 89.2322 cm^3
• 极化性: 34.775635 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6