N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 747407
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)C1(COC)CCC1)C(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-15-7-8-18(16(2)12-15)19(17-6-4-11-22-13-17)23-20(24)21(14-25-3)9-5-10-21/h4,6-8,11-13,19H,5,9-10,14H2,1-3H3,(H,23,24)
• InChIKey: HSGBFBSLBWDHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.128222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5898967
• LogD (pH = 7.4): 3.6531203
• Log P: 3.654006
• 摩尔折射率: 99.2106 cm^3
• 极化性: 38.451748 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.49
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6