2-methyl-5-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 405736
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-4-6-16-8-5-7-15(3)23(16)20(24)19-11-18(26-22-19)13-25-17-10-9-14(2)21-12-17/h4-5,7,9-12,15-16H,1,6,8,13H2,2-3H3/t15-,16-/m1/s1
• InChIKey: PVARKFMUWVBKAI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 2-methyl-5-({3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 5-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-5-isoxazolyl)methoxy]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3540275
• LogD (pH = 7.4): 2.5593028
• Log P: 2.5627398
• 摩尔折射率: 100.499 cm^3
• 极化性: 37.501366 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6