N,N-dimethyl-3-[2-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 582169
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1ccccc1CCC(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-17(19-14-15(2)12-13-22-19)23-21(27)24-18-9-7-6-8-16(18)10-11-20(26)25(3)4/h6-9,12-14,17H,5,10-11H2,1-4H3,(H2,23,24,27)
• InChIKey: ZCPKWSMNFYXNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-{2-[({[1-(4-methylpyridin-2-yl)propyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.229869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.939835
• LogD (pH = 7.4): 3.015727
• Log P: 3.0167937
• 摩尔折射率: 108.0112 cm^3
• 极化性: 40.895134 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.29
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7