methyl 2-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 356254
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-22-17(21)12-10-23-15(18-12)9-20-8-4-6-13(20)16-19-11-5-2-3-7-14(11)24-16/h2-3,5,7,10,13H,4,6,8-9H2,1H3
• InChIKey: KZXIMMMFBIGPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2947266
• LogD (pH = 7.4): 2.8595824
• Log P: 2.674647
• 摩尔折射率: 88.587 cm^3
• 极化性: 35.64443 Å^3
• 极化表面积: 68.46 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: 2.52
• LOG S: -2.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5