5-[(3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methyl-1,3-benzothiazole

• ChemBase编号: 719031
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: N1(C(=O)c2noc(c2)COc2cc3nc(sc3cc2)C)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)OCc1onc(c1)C(=O)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C22H22N4O3S/c1-13-4-6-20-14(2)26(9-8-25(13)20)22(27)19-11-17(29-24-19)12-28-16-5-7-21-18(10-16)23-15(3)30-21/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: JCHUEPPNXMCYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-[(3-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methyl-1,3-benzothiazole
• 别名: 5-({3-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)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): 3.1611629
• LogD (pH = 7.4): 3.1643329
• Log P: 3.1643734
• 摩尔折射率: 114.2096 cm^3
• 极化性: 44.02405 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.93
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4