1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 742746
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCN2OCCCC2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCN1CCCCO1
• InChI: InChI=1S/C18H32N2O3/c21-18(8-10-20-9-4-5-12-23-20)19-11-13-22-17(15-19)14-16-6-2-1-3-7-16/h16-17H,1-15H2
• InChIKey: DOSXHWAYRSTVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-{3-[2-(cyclohexylmethyl)-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): 1.8859794
• LogD (pH = 7.4): 1.8865945
• Log P: 1.8866024
• 摩尔折射率: 90.0486 cm^3
• 极化性: 35.82035 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: 3.81
• LOG S: -1.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5