3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 845007
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NCC1OCCCC1
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NCC1CCCCO1)CC
• InChI: InChI=1S/C15H27N5O2S/c1-3-20(4-2)9-8-13-18-19-15(23-13)17-14(21)16-11-12-7-5-6-10-22-12/h12H,3-11H2,1-2H3,(H2,16,17,19,21)
• InChIKey: FXESMUBWXATAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(oxan-2-ylmethyl)urea
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.338667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3700285
• LogD (pH = 7.4): 0.39807302
• Log P: 1.2832351
• 摩尔折射率: 94.2209 cm^3
• 极化性: 34.99584 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8