3-chloro-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: 381100
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1cncc(c1)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-3-5-15-7-4-6-13(2)23(15)19(24)18-9-17(26-22-18)12-25-16-8-14(20)10-21-11-16/h3-4,6,8-11,13,15H,1,5,7,12H2,2H3/t13-,15-/m1/s1
• InChIKey: FGICSOIDGQQZNB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-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: 3-chloro-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: 3-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-5-isoxazolyl)methoxy]-5-chloropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0344193
• LogD (pH = 7.4): 3.0354018
• Log P: 3.0354142
• 摩尔折射率: 100.7123 cm^3
• 极化性: 37.65974 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: 3.07
• LOG S: -4.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6