1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 778197
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H23N5O3S/c23-16(18-8-10-26-17-19-12-20-22-17)21-13-4-6-14(7-5-13)25-11-15-3-1-2-9-24-15/h4-7,12,15H,1-3,8-11H2,(H2,18,21,23)(H,19,20,22)
• InChIKey: POSITAYCYSGZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.4075084
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2735174
• LogD (pH = 7.4): 1.9917604
• Log P: 2.2787402
• 摩尔折射率: 103.1992 cm^3
• 极化性: 38.511463 Å^3
• 极化表面积: 101.16 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: 3
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 8