2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase编号: 534093
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-15-19-11(2)16(23-15)18(22)21-10-6-8-13(21)17-20-12-7-4-5-9-14(12)24-17/h4-5,7,9,13H,3,6,8,10H2,1-2H3
• InChIKey: RODSAXURJRPIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• 别名: 2-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6436768
• LogD (pH = 7.4): 2.6437201
• Log P: 2.6437209
• 摩尔折射率: 91.4724 cm^3
• 极化性: 36.052162 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3