N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 731739
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)NCCc2ccc(N(C)C)cc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-19(2)15-7-5-14(6-8-15)9-12-18-16(20)17(13-21-3)10-4-11-17/h5-8H,4,9-13H2,1-3H3,(H,18,20)
• InChIKey: JEDVITNNKJWWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.986057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3561544
• LogD (pH = 7.4): 2.4558687
• Log P: 2.4573004
• 摩尔折射率: 86.1859 cm^3
• 极化性: 32.89402 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7