methyl 2-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 785181
• 分子式: C19H21N3O5S2
• 平均质量: 435.51714
• 单一同位素质量: 435.09226279
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N3O5S2/c1-11-20-15-8-12(4-5-17(15)29-11)26-10-13-9-16(22-27-13)18(23)21-14(6-7-28-3)19(24)25-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,21,23)
• InChIKey: DEOKEZNHRSJZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate
• 别名: methyl N-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]methioninate

理论计算性质

JChem

• Acid pKa: 12.243554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3889108
• LogD (pH = 7.4): 2.3920755
• Log P: 2.3921216
• 摩尔折射率: 110.0041 cm^3
• 极化性: 43.263275 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.1
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8