N-methyl-3-[methyl({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}carbamoyl)amino]butanamide

• ChemBase编号: 363249
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1ccc(cc1)OCC(=C)C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)11-23-15-8-6-14(7-9-15)19-17(22)20(5)13(3)10-16(21)18-4/h6-9,13H,1,10-11H2,2-5H3,(H,18,21)(H,19,22)
• InChIKey: RDGKMEWNJSNELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}carbamoyl)amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}carbamoyl)amino]butanamide
• 别名: N-methyl-3-{methyl[({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}amino)carbonyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 14.01231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6900071
• LogD (pH = 7.4): 1.690007
• Log P: 1.6900071
• 摩尔折射率: 91.2207 cm^3
• 极化性: 34.56433 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7