2-(cyclohexylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)morpholine

• ChemBase编号: 390090
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-12-15(21-11-17-12)16(19)18-7-8-20-14(10-18)9-13-5-3-2-4-6-13/h11,13-14H,2-10H2,1H3
• InChIKey: LWVTUFSENLNQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5866656
• LogD (pH = 7.4): 1.5866657
• Log P: 1.5866657
• 摩尔折射率: 79.2759 cm^3
• 极化性: 30.441864 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3