N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 786825
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCC(N(C(=O)Nc1cccc(c1)CCC(=O)NC)C)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-4-18(16-8-6-12-22-14-16)24(3)20(26)23-17-9-5-7-15(13-17)10-11-19(25)21-2/h5-9,12-14,18H,4,10-11H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: BZOILRPSGOEPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-[3-({[methyl(1-pyridin-3-ylpropyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.332097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.201137
• LogD (pH = 7.4): 2.268758
• Log P: 2.2697113
• 摩尔折射率: 103.4171 cm^3
• 极化性: 39.13077 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: 0.97
• LOG S: -1.31
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7