N-[2-methoxy-5-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 383017
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)OC)NCC1(COC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCC1(C)COC1
• InChI: InChI=1S/C15H21N3O4/c1-10(19)17-12-6-11(4-5-13(12)21-3)18-14(20)16-7-15(2)8-22-9-15/h4-6H,7-9H2,1-3H3,(H,17,19)(H2,16,18,20)
• InChIKey: NJRTXNPPOMDZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-methoxy-5-[({[(3-methyloxetan-3-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.417916
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.40359104
• LogD (pH = 7.4): 0.40358713
• Log P: 0.4035911
• 摩尔折射率: 84.0022 cm^3
• 极化性: 31.126795 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.96
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5