N-(4-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}phenyl)pentanamide

• ChemBase编号: 696400
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N(C(CC(=O)NC)C)C
• InChI: InChI=1S/C18H27N3O3/c1-5-6-7-16(22)20-15-10-8-14(9-11-15)18(24)21(4)13(2)12-17(23)19-3/h8-11,13H,5-7,12H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: FCEGXHULBPIDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}phenyl)pentanamide
• IUPAC传统名: N-(4-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}phenyl)pentanamide
• 别名: N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.598623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6469262
• LogD (pH = 7.4): 1.646926
• Log P: 1.6469263
• 摩尔折射率: 95.5434 cm^3
• 极化性: 35.831947 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8