N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)ethanediamide

• ChemBase编号: 414565
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(NC(=O)C(=O)N(Cc2ccc(cc2)CC)CCOC)nc(cs1)C
• Canonical SMILES: COCCN(C(=O)C(=O)Nc1scc(n1)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H23N3O3S/c1-4-14-5-7-15(8-6-14)11-21(9-10-24-3)17(23)16(22)20-18-19-13(2)12-25-18/h5-8,12H,4,9-11H2,1-3H3,(H,19,20,22)
• InChIKey: QNKBACAKLVOPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)ethanediamide
• IUPAC传统名: N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)ethanediamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.935691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9208446
• LogD (pH = 7.4): 2.9196603
• Log P: 2.9208605
• 摩尔折射率: 98.903 cm^3
• 极化性: 37.250755 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8