1-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]cyclobutane-1-carboxamide

• ChemBase编号: 748329
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C16H24N2O2/c1-4-14(13-7-5-10-17-11-13)18(2)15(19)16(12-20-3)8-6-9-16/h5,7,10-11,14H,4,6,8-9,12H2,1-3H3
• InChIKey: ZSZIDCGCWUJBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-(1-pyridin-3-ylpropyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9370805
• LogD (pH = 7.4): 2.004743
• Log P: 2.0056965
• 摩尔折射率: 78.6849 cm^3
• 极化性: 30.852716 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 0.99
• LOG S: -0.76
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6