2-(2,5-dimethylphenoxy)-N-methyl-N-[4-(morpholin-4-yl)butyl]propanamide

• ChemBase编号: 573394
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(C(Oc1c(ccc(c1)C)C)C)N(CCCCN1CCOCC1)C
• Canonical SMILES: CC(C(=O)N(CCCCN1CCOCC1)C)Oc1cc(C)ccc1C
• InChI: InChI=1S/C20H32N2O3/c1-16-7-8-17(2)19(15-16)25-18(3)20(23)21(4)9-5-6-10-22-11-13-24-14-12-22/h7-8,15,18H,5-6,9-14H2,1-4H3
• InChIKey: UQQHIQVGFCUQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[4-(morpholin-4-yl)butyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[4-(morpholin-4-yl)butyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-(4-morpholin-4-ylbutyl)propanamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0818924
• LogD (pH = 7.4): 2.6407034
• Log P: 2.9070408
• 摩尔折射率: 101.4013 cm^3
• 极化性: 39.330315 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 17.3245
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.09
• LOG S: -4.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4