N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 464945
• 分子式: C26H24FN3O3S
• 平均质量: 477.5504632
• 单一同位素质量: 477.15224086
• SMILES: c1(nc2c(cc1CN(C(=O)c1scnc1)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)c1cncs1)CC1CCCO1
• InChI: InChI=1S/C26H24FN3O3S/c1-32-23-7-3-2-6-21(23)25-18(11-17-8-9-19(27)12-22(17)29-25)14-30(15-20-5-4-10-33-20)26(31)24-13-28-16-34-24/h2-3,6-9,11-13,16,20H,4-5,10,14-15H2,1H3
• InChIKey: XGIQQXDKZJQERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-fluoro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3810344
• LogD (pH = 7.4): 4.3812904
• Log P: 4.381294
• 摩尔折射率: 128.1547 cm^3
• 极化性: 51.286057 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6