1-cycloheptyl-1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 413086
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: n1c(NC(=O)N(C2CCCCCC2)C)snc1C
• Canonical SMILES: CN(C(=O)Nc1snc(n1)C)C1CCCCCC1
• InChI: InChI=1S/C12H20N4OS/c1-9-13-11(18-15-9)14-12(17)16(2)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3,(H,13,14,15,17)
• InChIKey: SEGOVKUULXTPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-cycloheptyl-1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-cycloheptyl-N-methyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.235467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0278466
• LogD (pH = 7.4): 3.0272484
• Log P: 3.0278602
• 摩尔折射率: 74.1257 cm^3
• 极化性: 27.246326 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2