5-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 593543
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: c1(oc(nn1)C1CC1)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(c1nnc(o1)C1CC1)Cc1snnc1C
• InChI: InChI=1S/C10H13N5OS/c1-6-8(17-14-11-6)5-15(2)10-13-12-9(16-10)7-3-4-7/h7H,3-5H2,1-2H3
• InChIKey: KOUFQDGRUVMXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2268595
• LogD (pH = 7.4): 1.2268606
• Log P: 1.2268606
• 摩尔折射率: 66.0116 cm^3
• 极化性: 23.397783 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.06
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4