3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 771785
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: c1(C(=O)NCCC(=O)N(Cc2nccs2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(C(=O)CCNC(=O)c1ccccc1F)Cc1nccs1
• InChI: InChI=1S/C17H20FN3O3S/c1-24-10-9-21(12-15-19-8-11-25-15)16(22)6-7-20-17(23)13-4-2-3-5-14(13)18/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,20,23)
• InChIKey: AEUIVGDMTUAEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95493287
• LogD (pH = 7.4): 0.95512354
• Log P: 0.9551265
• 摩尔折射率: 92.8406 cm^3
• 极化性: 35.108765 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9