2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 472896
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: C(=O)(N(CCC1OCCCC1)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H22ClNO3/c1-18(8-7-13-4-2-3-9-21-13)16(20)11-12-5-6-15(19)14(17)10-12/h5-6,10,13,19H,2-4,7-9,11H2,1H3
• InChIKey: XOZRMXDNQNMRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4734128
• LogD (pH = 7.4): 2.364305
• Log P: 2.4750004
• 摩尔折射率: 83.488 cm^3
• 极化性: 32.42403 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5