1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 689750
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCN2OCCCC2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H25FN2O3/c19-16-5-3-4-15(12-16)13-17-14-20(9-11-23-17)18(22)6-8-21-7-1-2-10-24-21/h3-5,12,17H,1-2,6-11,13-14H2
• InChIKey: XFZWOEPFNODCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-{3-[2-(3-fluorobenzyl)-4-morpholinyl]-3-oxopropyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5609174
• LogD (pH = 7.4): 1.5615325
• Log P: 1.5615404
• 摩尔折射率: 89.2096 cm^3
• 极化性: 34.77669 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.87
• LOG S: -1.8
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5