2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase编号: 538806
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2noc(c2)COc2cnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N4O3S/c1-14-8-9-15(12-23-14)28-13-16-11-18(25-29-16)22(27)26-10-4-6-19(26)21-24-17-5-2-3-7-20(17)30-21/h2-3,5,7-9,11-12,19H,4,6,10,13H2,1H3
• InChIKey: XCGHPOWXGYQTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• 别名: 2-{1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7689984
• LogD (pH = 7.4): 2.9743164
• Log P: 2.9777539
• 摩尔折射率: 111.6843 cm^3
• 极化性: 43.67099 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.43
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5