5-{[4-(3,3-diethylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole

• ChemBase编号: 751549
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H25N3O3S/c1-4-21(5-2)8-9-24(13-21)20(25)17-11-27-19(23-17)12-26-15-6-7-18-16(10-15)22-14(3)28-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
• InChIKey: NHPOHLRMNRQKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3,3-diethylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-{[4-(3,3-diethylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• 别名: 5-({4-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-1,3-oxazol-2-yl}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): 3.5369785
• LogD (pH = 7.4): 3.5401073
• Log P: 3.5401473
• 摩尔折射率: 106.7941 cm^3
• 极化性: 42.318306 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: 2.36
• LOG S: -4.13
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6