N-[4-({[1-(2-methylphenoxy)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 703091
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(NC(COc1c(C)cccc1)C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NC(COc1ccccc1C)C
• InChI: InChI=1S/C21H26N2O4/c1-4-20(24)23-17-9-11-18(12-10-17)26-14-21(25)22-16(3)13-27-19-8-6-5-7-15(19)2/h5-12,16H,4,13-14H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: KYJVTVVJPAHOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(2-methylphenoxy)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[1-(2-methylphenoxy)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[1-methyl-2-(2-methylphenoxy)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.53897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2225835
• LogD (pH = 7.4): 3.2225833
• Log P: 3.2225835
• 摩尔折射率: 104.8268 cm^3
• 极化性: 40.179733 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.95
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9