N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 764796
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C26H30N2O3/c29-25-5-2-16-27(25)22-10-8-21(9-11-22)26(30)28(23-12-13-23)17-19-6-14-24(15-7-19)31-18-20-3-1-4-20/h6-11,14-15,20,23H,1-5,12-13,16-18H2
• InChIKey: BMRAAUNZRGCOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8575299
• LogD (pH = 7.4): 3.8575299
• Log P: 3.8575299
• 摩尔折射率: 120.634 cm^3
• 极化性: 46.374374 Å^3
• 极化表面积: 49.85 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: 4.81
• LOG S: -5.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8