N-[2-(2,5-dimethylphenoxy)ethyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 530810
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(C1(COC)CCC1)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C18H27NO3/c1-14-6-7-15(2)16(12-14)22-11-10-19(3)17(20)18(13-21-4)8-5-9-18/h6-7,12H,5,8-11,13H2,1-4H3
• InChIKey: HCCHVZCWKHHGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2306905
• LogD (pH = 7.4): 3.2306907
• Log P: 3.2306907
• 摩尔折射率: 87.921 cm^3
• 极化性: 34.120625 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 2.67
• LOG S: -3.71
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7