N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 418297
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: n1nc(sc1CNC(=O)C1(COC)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C12H19N3O2S/c1-3-9-14-15-10(18-9)7-13-11(16)12(8-17-2)5-4-6-12/h3-8H2,1-2H3,(H,13,16)
• InChIKey: OMIGPMRTJPEKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8498125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7324066
• LogD (pH = 7.4): 0.7324071
• Log P: 0.7324085
• 摩尔折射率: 70.7281 cm^3
• 极化性: 26.82049 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.61
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6