2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 833964
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(C(c1cc(OC)ccc1)C)C)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CN1C[C@H](C)O[C@@H](C1)C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-10-20(11-14(2)23-13)12-18(21)19(4)15(3)16-7-6-8-17(9-16)22-5/h6-9,13-15H,10-12H2,1-5H3/t13-,14+,15?
• InChIKey: IITYFWPQEINGGF-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0308505
• LogD (pH = 7.4): 1.8723037
• Log P: 1.9065888
• 摩尔折射率: 91.095 cm^3
• 极化性: 35.79641 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5