2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 686175
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(cc1)CC(=O)NC
• InChI: InChI=1S/C17H25N3O3/c1-18-16(21)10-12-6-8-14(9-7-12)19-17(22)20-15-5-3-4-13(15)11-23-2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t13-,15-/m1/s1
• InChIKey: PVDMTSPNUBYJFE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-{4-[({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.541989
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1232477
• LogD (pH = 7.4): 1.1232475
• Log P: 1.1232477
• 摩尔折射率: 89.9868 cm^3
• 极化性: 34.09904 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.14
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6