(2R,6S)-2,6-dimethyl-N-[4-(thiophen-2-ylmethoxy)phenyl]morpholine-4-carboxamide

• ChemBase编号: 487245
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)Nc2ccc(OCc3sccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c1-13-10-20(11-14(2)23-13)18(21)19-15-5-7-16(8-6-15)22-12-17-4-3-9-24-17/h3-9,13-14H,10-12H2,1-2H3,(H,19,21)/t13-,14+
• InChIKey: NKYIRUJGTPMQHJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-N-[4-(thiophen-2-ylmethoxy)phenyl]morpholine-4-carboxamide
• IUPAC传统名: (2R,6S)-2,6-dimethyl-N-[4-(thiophen-2-ylmethoxy)phenyl]morpholine-4-carboxamide
• 别名: (2R*,6S*)-2,6-dimethyl-N-[4-(2-thienylmethoxy)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4190955
• LogD (pH = 7.4): 3.4190955
• Log P: 3.4190955
• 摩尔折射率: 95.2689 cm^3
• 极化性: 36.292038 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.89
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4