3-chloro-5-({3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 451803
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1noc(c1)COc1cncc(c1)Cl)CC=C)C
• InChI: InChI=1S/C22H24ClN3O3/c1-4-6-17-8-15(3)9-18(7-5-2)26(17)22(27)21-11-20(29-25-21)14-28-19-10-16(23)12-24-13-19/h4-5,8,10-13,17-18H,1-2,6-7,9,14H2,3H3/t17-,18-/m0/s1
• InChIKey: ACVCLOUPPIFTKC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9408836
• LogD (pH = 7.4): 3.9418662
• Log P: 3.9418786
• 摩尔折射率: 114.1634 cm^3
• 极化性: 42.91754 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8