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

• ChemBase编号: 596675
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)Nc2c(OCc3ncccc3)cccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-14-11-22(12-15(2)25-14)19(23)21-17-8-3-4-9-18(17)24-13-16-7-5-6-10-20-16/h3-10,14-15H,11-13H2,1-2H3,(H,21,23)/t14-,15+
• InChIKey: UTBIGIUOOUMJOU-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8457155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3621397
• LogD (pH = 7.4): 2.3698988
• Log P: 2.3700137
• 摩尔折射率: 95.6999 cm^3
• 极化性: 36.728436 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.59
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4