1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 521453
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: C(=O)(Nc1snnc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cnns1
• InChI: InChI=1S/C14H17N5O2S/c20-14(17-13-8-16-18-22-13)19(10-12-5-3-7-21-12)9-11-4-1-2-6-15-11/h1-2,4,6,8,12H,3,5,7,9-10H2,(H,17,20)
• InChIKey: DNVSTETUFZUTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.464811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.06868
• LogD (pH = 7.4): 1.0825926
• Log P: 1.086358
• 摩尔折射率: 83.0372 cm^3
• 极化性: 31.236055 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.43
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5