N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(morpholin-4-yl)butyl]benzamide

• ChemBase编号: 619323
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)N(CCCCN1CCOCC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-17(2)16-25-19-8-6-7-18(15-19)20(23)21(3)9-4-5-10-22-11-13-24-14-12-22/h6-8,15H,1,4-5,9-14,16H2,2-3H3
• InChIKey: CVRSLLRSUPRQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(morpholin-4-yl)butyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(morpholin-4-yl)butyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-(4-morpholin-4-ylbutyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64049596
• LogD (pH = 7.4): 2.1993072
• Log P: 2.4656446
• 摩尔折射率: 101.4413 cm^3
• 极化性: 39.02321 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9