2-[2-(butan-2-yl)phenoxy]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 386229
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(NC(=O)CNC(=O)COc2c(C(CC)C)cccc2)nccs1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-12(2)13-6-4-5-7-14(13)23-11-16(22)19-10-15(21)20-17-18-8-9-24-17/h4-9,12H,3,10-11H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: IZWPEWNWHLZTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-[2-(sec-butyl)phenoxy]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.596622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6551929
• LogD (pH = 7.4): 2.6549354
• Log P: 2.6551971
• 摩尔折射率: 93.1601 cm^3
• 极化性: 35.486317 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.21
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8