N'-(3,5-dimethylphenyl)-N-methyl-N-[3-(oxolan-2-yl)propyl]propanediamide

• ChemBase编号: 619273
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(CC(=O)N(CCCC1CCCO1)C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-10-15(2)12-16(11-14)20-18(22)13-19(23)21(3)8-4-6-17-7-5-9-24-17/h10-12,17H,4-9,13H2,1-3H3,(H,20,22)
• InChIKey: BDZCEFLAHXXNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-methyl-N-[3-(oxolan-2-yl)propyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-methyl-N-[3-(oxolan-2-yl)propyl]propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.127907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7663484
• LogD (pH = 7.4): 2.7663476
• Log P: 2.7663484
• 摩尔折射率: 96.7278 cm^3
• 极化性: 36.48496 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.52
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7