3-(3-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase编号: 556019
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(N(CCC1OCCCC1)C)CCc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CCC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C17H25NO3/c1-18(11-10-16-7-2-3-12-21-16)17(20)9-8-14-5-4-6-15(19)13-14/h4-6,13,16,19H,2-3,7-12H2,1H3
• InChIKey: UOFSBEUKIMSXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: 3-(3-hydroxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.464412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3154774
• LogD (pH = 7.4): 2.311818
• Log P: 2.3155243
• 摩尔折射率: 83.2842 cm^3
• 极化性: 32.358856 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.67
• LOG S: -2.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6