5-cyclobutyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 831176
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: s1c(nnc1NCC1(c2ccc(cc2)F)COCC1)C1CCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1nnc(s1)C1CCC1
• InChI: InChI=1S/C17H20FN3OS/c18-14-6-4-13(5-7-14)17(8-9-22-11-17)10-19-16-21-20-15(23-16)12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,19,21)
• InChIKey: AEOQXTWGGVXMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-cyclobutyl-N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.995457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.040366
• LogD (pH = 7.4): 3.0403817
• Log P: 3.0403821
• 摩尔折射率: 90.7452 cm^3
• 极化性: 33.326363 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 3.67
• LOG S: -4.77
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5