N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase编号: 628535
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-25-16-9-6-5-8-14(16)21-19(24)12-18(23)20-13-15(22(2)3)17-10-7-11-26-17/h5-11,15H,4,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: CSJRYXXXJCUMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-N'-(2-ethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.164435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.031644776
• LogD (pH = 7.4): 1.7324208
• Log P: 2.434821
• 摩尔折射率: 104.3876 cm^3
• 极化性: 39.768246 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9