N,2,2-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 669778
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1c(nns1)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)C1(CC1(C)C)c1cccs1)Cc1snnc1C
• InChI: InChI=1S/C15H19N3OS2/c1-10-11(21-17-16-10)8-18(4)13(19)15(9-14(15,2)3)12-6-5-7-20-12/h5-7H,8-9H2,1-4H3
• InChIKey: ZFCYFKWNDLFZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N,2,2-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N,2,2-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9636452
• LogD (pH = 7.4): 2.9636462
• Log P: 2.9636462
• 摩尔折射率: 85.4543 cm^3
• 极化性: 32.5154 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4