5-cyclobutyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 664012
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: o1c(nnc1C1CCC1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)CCSc1ccc(cc1)C
• InChI: InChI=1S/C16H21N3OS/c1-12-6-8-14(9-7-12)21-11-10-19(2)16-18-17-15(20-16)13-4-3-5-13/h6-9,13H,3-5,10-11H2,1-2H3
• InChIKey: YZNSUEZRNWJHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7780826
• LogD (pH = 7.4): 3.778083
• Log P: 3.778083
• 摩尔折射率: 89.4187 cm^3
• 极化性: 33.058266 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6