N'-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanediamide

• ChemBase编号: 636184
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1cccc(c1C)C)Cc1nccs1
• InChI: InChI=1S/C18H23N3O3S/c1-13-5-4-6-15(14(13)2)20-16(22)11-18(23)21(8-9-24-3)12-17-19-7-10-25-17/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: WPZYCFXFSULXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)propanediamide
• 别名: N'-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.115652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1797001
• LogD (pH = 7.4): 2.1798904
• Log P: 2.1798937
• 摩尔折射率: 99.1546 cm^3
• 极化性: 37.250736 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: 1.35
• LOG S: -2.99
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8