1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 592719
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc[nH]n1)NC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1n[nH]cn1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-17(2)12-18(9-11-25-17,14-6-4-3-5-7-14)8-10-19-16(24)22-15-20-13-21-23-15/h3-7,13H,8-12H2,1-2H3,(H3,19,20,21,22,23,24)
• InChIKey: MNUYDSZQCNUSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-N'-1H-1,2,4-triazol-3-ylurea

理论计算性质

JChem

• Acid pKa: 8.83716
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3167458
• LogD (pH = 7.4): 2.3016758
• Log P: 2.3169417
• 摩尔折射率: 98.9005 cm^3
• 极化性: 36.57772 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5