N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methyloxolane-2-carboxamide

• ChemBase编号: 452274
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)C1(OCCC1)C
• Canonical SMILES: OCCN(C(=O)C1(C)CCCO1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H25NO4/c1-3-21-15-7-4-6-14(12-15)13-18(9-10-19)16(20)17(2)8-5-11-22-17/h4,6-7,12,19H,3,5,8-11,13H2,1-2H3
• InChIKey: IIQYWYCMJLSDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methyloxolane-2-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methyloxolane-2-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5269697
• LogD (pH = 7.4): 1.5269697
• Log P: 1.5269697
• 摩尔折射率: 84.829 cm^3
• 极化性: 33.05898 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7