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

• ChemBase编号: 628944
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(OC2CCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-20-21-16(24-12)9-10-18-17(22)19-13-5-4-8-15(11-13)23-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10H2,1H3,(H2,18,19,22)
• InChIKey: OSCYEYJMBACBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.156605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2308774
• LogD (pH = 7.4): 2.2308798
• Log P: 2.2308805
• 摩尔折射率: 95.7817 cm^3
• 极化性: 35.642574 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6