N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 341896
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-12-6-9-18-14(10-12)15(13-4-5-13)19-16(20)17(11-21-2)7-3-8-17/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: GNKPCEGVKSETKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.346752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3544385
• LogD (pH = 7.4): 2.429299
• Log P: 2.4303498
• 摩尔折射率: 81.0517 cm^3
• 极化性: 31.889124 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: 1.78
• LOG S: -1.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6