N-[(3-methoxy-2-propoxyphenyl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 743285
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H26N2O4/c1-4-12-27-21-16(9-7-11-18(21)26-3)14-22-19(24)13-20(25)23-17-10-6-5-8-15(17)2/h5-11H,4,12-14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: ITPDCGONXXBXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxy-2-propoxyphenyl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(3-methoxy-2-propoxyphenyl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-(3-methoxy-2-propoxybenzyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.173516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3218005
• LogD (pH = 7.4): 3.3217998
• Log P: 3.3218005
• 摩尔折射率: 105.8368 cm^3
• 极化性: 40.177616 Å^3
• 极化表面积: 76.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 76.66 Å^2