2-[2-(butan-2-yl)phenoxy]-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 661071
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(NCC1(CO)CCOCC1)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCC1(CO)CCOCC1)C
• InChI: InChI=1S/C19H29NO4/c1-3-15(2)16-6-4-5-7-17(16)24-12-18(22)20-13-19(14-21)8-10-23-11-9-19/h4-7,15,21H,3,8-14H2,1-2H3,(H,20,22)
• InChIKey: SMMJNFJNCLDHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.874751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9188857
• LogD (pH = 7.4): 1.9188857
• Log P: 1.9188857
• 摩尔折射率: 93.5828 cm^3
• 极化性: 36.663235 Å^3
• 极化表面积: 67.79 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: 2.03
• LOG S: -3.38
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8