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

• ChemBase编号: 475908
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H19N3OS2/c1-3-12-16(23-11(2)19-12)18(22)21-10-6-8-14(21)17-20-13-7-4-5-9-15(13)24-17/h4-5,7,9,14H,3,6,8,10H2,1-2H3
• InChIKey: GSEOQBUWUTYKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• 别名: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-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): 3.572942
• LogD (pH = 7.4): 3.573059
• Log P: 3.5730605
• 摩尔折射率: 95.878 cm^3
• 极化性: 37.842216 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3