4-fluoro-N-(2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 314656
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H20FN3O2S/c1-10(2)17-21-11(3)14(24-17)16(23)20-9-8-19-15(22)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: SJZQGUCRWZKYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3554325
• LogD (pH = 7.4): 2.3554897
• Log P: 2.3554907
• 摩尔折射率: 91.5397 cm^3
• 极化性: 34.021275 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6