2-methoxy-N-{3-[1-(methoxymethyl)cyclobutaneamido]phenyl}benzamide

• ChemBase编号: 778277
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)C2(COC)CCC2)ccc1
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-14-21(11-6-12-21)20(25)23-16-8-5-7-15(13-16)22-19(24)17-9-3-4-10-18(17)27-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: GYEJETBZYADOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[1-(methoxymethyl)cyclobutaneamido]phenyl}benzamide
• IUPAC传统名: 2-methoxy-N-{3-[1-(methoxymethyl)cyclobutaneamido]phenyl}benzamide
• 别名: 2-methoxy-N-[3-({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.963918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2879043
• LogD (pH = 7.4): 3.287903
• Log P: 3.2879043
• 摩尔折射率: 105.9448 cm^3
• 极化性: 39.51051 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7