N-cyclopropyl-3-acetamido-N-[(4-ethoxyphenyl)methyl]propanamide

• ChemBase编号: 348885
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N(C1CC1)(C(=O)CCNC(=O)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CCNC(=O)C)C1CC1
• InChI: InChI=1S/C17H24N2O3/c1-3-22-16-8-4-14(5-9-16)12-19(15-6-7-15)17(21)10-11-18-13(2)20/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3,(H,18,20)
• InChIKey: ZNDBGXVONKEHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-acetamido-N-[(4-ethoxyphenyl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-acetamido-N-[(4-ethoxyphenyl)methyl]propanamide
• 别名: 3-(acetylamino)-N-cyclopropyl-N-(4-ethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.592157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93796754
• LogD (pH = 7.4): 0.93796766
• Log P: 0.93796766
• 摩尔折射率: 84.7978 cm^3
• 极化性: 32.950935 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.48
• LOG S: -2.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8