3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide

• ChemBase编号: 345685
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(=O)C(NC(=O)CCc2ccc(N(C)C)cc2)CCCCN1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-20(2)14-9-6-13(7-10-14)8-11-16(21)19-15-5-3-4-12-18-17(15)22/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: RUMCDLVEULCCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-(2-oxoazepan-3-yl)propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-(2-oxo-3-azepanyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.0644865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4355291
• LogD (pH = 7.4): 1.5359354
• Log P: 1.5373793
• 摩尔折射率: 87.8049 cm^3
• 极化性: 33.412006 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4