N-[2-methoxy-5-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 750560
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C17H25N3O4/c1-11(21)18-15-9-13(7-8-16(15)24-3)19-17(22)20-14-6-4-5-12(14)10-23-2/h7-9,12,14H,4-6,10H2,1-3H3,(H,18,21)(H2,19,20,22)/t12-,14-/m1/s1
• InChIKey: GKIVCVHUDBAZGK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-methoxy-5-[({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.417062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.148805
• LogD (pH = 7.4): 1.1488012
• Log P: 1.1488051
• 摩尔折射率: 93.2865 cm^3
• 极化性: 34.79156 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.55
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6