N-cyclopropyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)acetamide

• ChemBase编号: 582958
• 分子式: C13H15N3OS2
• 平均质量: 293.4077
• 单一同位素质量: 293.06565412
• SMILES: C(=O)(N(C1CC1)Cc1scnc1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cncs1)Cc1csc(n1)C
• InChI: InChI=1S/C13H15N3OS2/c1-9-15-10(7-18-9)4-13(17)16(11-2-3-11)6-12-5-14-8-19-12/h5,7-8,11H,2-4,6H2,1H3
• InChIKey: CGDGQYUGIUZVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3989528
• LogD (pH = 7.4): 1.4003633
• Log P: 1.4003813
• 摩尔折射率: 75.0746 cm^3
• 极化性: 28.827175 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.82
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5