3-[3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 556407
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cccc(c1)CCC(=O)NC
• InChI: InChI=1S/C18H27N3O3/c1-19-16(22)9-8-14-6-5-7-15(12-14)20-17(23)21-18(13-24-2)10-3-4-11-18/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: QYGYATFEDNKRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{3-[({[1-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.465224
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8316321
• LogD (pH = 7.4): 1.8316318
• Log P: 1.8316321
• 摩尔折射率: 94.4682 cm^3
• 极化性: 35.937798 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7