N-[4-({[3-(4-methylphenyl)propyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 718953
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1ccc(OCC(=O)NCCCc2ccc(cc2)C)cc1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-20(24)23-18-10-12-19(13-11-18)26-15-21(25)22-14-4-5-17-8-6-16(2)7-9-17/h6-13H,3-5,14-15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: KHWLLJJBRUOLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[3-(4-methylphenyl)propyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[3-(4-methylphenyl)propyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[3-(4-methylphenyl)propyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.592832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6196618
• LogD (pH = 7.4): 3.6196618
• Log P: 3.6196618
• 摩尔折射率: 103.8244 cm^3
• 极化性: 39.49771 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.78
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9