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)-1,3-benzothiazole

• ChemBase编号: 632699
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C22H23N3O3S/c1-4-6-16-8-5-7-14(2)25(16)22(26)20-12-18(28-24-20)13-27-17-9-10-21-19(11-17)23-15(3)29-21/h4-5,7,9-12,14,16H,1,6,8,13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: PKANUJDZUMLTPH-GDBMZVCRSA-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)-1,3-benzothiazole
• 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)-1,3-benzothiazole
• 别名: 5-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-5-isoxazolyl)methoxy]-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.909122
• LogD (pH = 7.4): 3.912292
• Log P: 3.9123328
• 摩尔折射率: 113.5758 cm^3
• 极化性: 43.67406 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: 4.13
• LOG S: -5.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6