N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 406250
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: C(=O)(C(COC)(C)C)N(Cc1c(Cl)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C(COC)(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H22ClNO3/c1-15(2,11-20-3)14(19)17(8-9-18)10-12-6-4-5-7-13(12)16/h4-7,18H,8-11H2,1-3H3
• InChIKey: KEKKLNCZCVNHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methoxy-2,2-dimethylpropanamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.573541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2173712
• LogD (pH = 7.4): 2.2173715
• Log P: 2.2173715
• 摩尔折射率: 80.1973 cm^3
• 极化性: 31.306623 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7