2-[(4-methoxyphenyl)methyl]-4-(4-methyl-1,3-oxazole-5-carbonyl)morpholine

• ChemBase编号: 549785
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(cc2)OC)c(nco1)C
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C17H20N2O4/c1-12-16(23-11-18-12)17(20)19-7-8-22-15(10-19)9-13-3-5-14(21-2)6-4-13/h3-6,11,15H,7-10H2,1-2H3
• InChIKey: BQURYQOJRPKLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96123046
• LogD (pH = 7.4): 0.9612306
• Log P: 0.9612306
• 摩尔折射率: 84.6837 cm^3
• 极化性: 32.23913 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.48
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3