N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 776868
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)Cc1cn(cc1)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H28N2O2/c1-23-12-11-19(14-23)13-22(25)24(20-7-8-20)15-17-5-9-21(10-6-17)26-16-18-3-2-4-18/h5-6,9-12,14,18,20H,2-4,7-8,13,15-16H2,1H3
• InChIKey: XUCWPPCTXDWQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8124762
• LogD (pH = 7.4): 3.8124762
• Log P: 3.8124762
• 摩尔折射率: 103.4667 cm^3
• 极化性: 40.071545 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.43
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 8