N'-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanediamide

• ChemBase编号: 736100
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(CC(=O)Nc1c(ccc(c1)C)C)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1cc(C)ccc1C)Cc1cccs1
• InChI: InChI=1S/C19H24N2O3S/c1-14-6-7-15(2)17(11-14)20-18(22)12-19(23)21(8-9-24-3)13-16-5-4-10-25-16/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,20,22)
• InChIKey: WFIZPLBHJPHBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)propanediamide
• 别名: N'-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)malonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.14

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.1187315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.360816
• LogD (pH = 7.4): 3.360815
• Log P: 3.360816
• 摩尔折射率: 101.5091 cm^3
• 极化性: 38.103275 Å^3
• 极化表面积: 58.64 Å^2