(2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine

• ChemBase编号: 431036
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H21NO3/c1-12-7-8-17(22-12)15-5-4-6-16(9-15)18(20)19-10-13(2)21-14(3)11-19/h4-9,13-14H,10-11H2,1-3H3/t13-,14+
• InChIKey: LBJOCYVJAZUAMS-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[3-(5-methylfuran-2-yl)benzoyl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[3-(5-methyl-2-furyl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.792921
• LogD (pH = 7.4): 2.792921
• Log P: 2.792921
• 摩尔折射率: 85.5187 cm^3
• 极化性: 33.75218 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.44
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 2