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

• ChemBase编号: 611848
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c1-24-11-14(13-9-5-6-10-18-13)19-16(23)20-17-22-21-15(25-17)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H2,19,20,22,23)
• InChIKey: BOUMSLPSZMBHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.299434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3259096
• LogD (pH = 7.4): 2.3377268
• Log P: 2.3384063
• 摩尔折射率: 107.1228 cm^3
• 极化性: 36.63599 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.02
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6