N-{4-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 656596
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(NCC1(COCC)CCC1)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)COc1ccc(cc1)NC(=O)CC
• InChI: InChI=1S/C19H28N2O4/c1-3-17(22)21-15-6-8-16(9-7-15)25-12-18(23)20-13-19(10-5-11-19)14-24-4-2/h6-9H,3-5,10-14H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SHOWPNDNBCJJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{4-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{4-[2-({[1-(ethoxymethyl)cyclobutyl]methyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.547659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9708476
• LogD (pH = 7.4): 1.9708476
• Log P: 1.9708476
• 摩尔折射率: 97.0302 cm^3
• 极化性: 37.32586 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10