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

• ChemBase编号: 480714
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(C(=O)N2C(COCC2)CC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCC1COCCN1C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N3O4S/c1-3-13-9-24-7-6-22(13)19(23)16-10-26-18(21-16)11-25-14-4-5-17-15(8-14)20-12(2)27-17/h4-5,8,10,13H,3,6-7,9,11H2,1-2H3
• InChIKey: YISSNNAQLNZBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-ethylmorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-{[4-(3-ethylmorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• 别名: 5-({4-[(3-ethylmorpholin-4-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.219667
• LogD (pH = 7.4): 2.222796
• Log P: 2.222836
• 摩尔折射率: 99.1987 cm^3
• 极化性: 39.362385 Å^3
• 极化表面积: 77.69 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: 0.3
• LOG S: -3.59
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5