2-methyl-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole

• ChemBase编号: 640078
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C22H20N4O3S/c1-14-24-18-11-15(7-8-21(18)30-14)28-13-16-12-19(25-29-16)22(27)26-10-4-6-20(26)17-5-2-3-9-23-17/h2-3,5,7-9,11-12,20H,4,6,10,13H2,1H3
• InChIKey: QOKCBCSCDAGMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• 别名: 2-methyl-5-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9602816
• LogD (pH = 7.4): 2.9775307
• Log P: 2.9777539
• 摩尔折射率: 111.6843 cm^3
• 极化性: 43.65495 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: 2.92
• LOG S: -5.42
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5