3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 793310
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: s1c(nnc1CCNC(=O)Nc1c(OCC2OCCC2)cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H21N5O3S/c17-15-21-20-14(25-15)7-8-18-16(22)19-12-5-1-2-6-13(12)24-10-11-4-3-9-23-11/h1-2,5-6,11H,3-4,7-10H2,(H2,17,21)(H2,18,19,22)
• InChIKey: QYHPVEBQFHYLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.986164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.027023
• LogD (pH = 7.4): 1.0270162
• Log P: 1.0270269
• 摩尔折射率: 97.3562 cm^3
• 极化性: 35.771313 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.51
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 7