1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 375663
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(NC(=O)N(C(c2c(OC)cccc2)C)C)snc1c1ccccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)Nc1snc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H20N4O2S/c1-13(15-11-7-8-12-16(15)25-3)23(2)19(24)21-18-20-17(22-26-18)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,20,21,22,24)
• InChIKey: KNPGSQACICRDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.211541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.694701
• LogD (pH = 7.4): 4.694064
• Log P: 4.6947103
• 摩尔折射率: 114.7918 cm^3
• 极化性: 39.33977 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5