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

• ChemBase编号: 315505
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(=O)CCN2OCCC2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCN1CCCO1
• InChI: InChI=1S/C17H30N2O3/c20-17(7-9-19-8-4-11-22-19)18-10-12-21-16(14-18)13-15-5-2-1-3-6-15/h15-16H,1-14H2
• InChIKey: XDIRBDQBCNJKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 2-(cyclohexylmethyl)-4-[3-(2-isoxazolidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3690739
• LogD (pH = 7.4): 1.3692375
• Log P: 1.3692397
• 摩尔折射率: 85.404 cm^3
• 极化性: 33.981834 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: 3.25
• LOG S: -1.06
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5