N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 856599
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N(CC1(CO)CCC1)C)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-3-16(22)19-14-6-4-7-15(10-14)24-11-17(23)20(2)12-18(13-21)8-5-9-18/h4,6-7,10,21H,3,5,8-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: AIEMQDHQKCALFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• 别名: N-(3-{2-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.76911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1945893
• LogD (pH = 7.4): 1.194589
• Log P: 1.1945893
• 摩尔折射率: 92.4271 cm^3
• 极化性: 35.418724 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8