N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 371935
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)14-24-18-8-6-5-7-17(18)19(22)20(4)13-16(3)21-9-11-23-12-10-21/h5-8,16H,1,9-14H2,2-4H3
• InChIKey: LMELDZHWTFNCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)propyl]benzamide
• 别名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-(2-morpholin-4-ylpropyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3676252
• LogD (pH = 7.4): 2.264848
• Log P: 2.304897
• 摩尔折射率: 96.3501 cm^3
• 极化性: 37.18345 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7