3-(3-cyano-4-ethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 653720
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OCC)N(CC1CCOCC1)CC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C18H25N3O3/c1-3-21(13-14-7-9-23-10-8-14)18(22)20-16-5-6-17(24-4-2)15(11-16)12-19/h5-6,11,14H,3-4,7-10,13H2,1-2H3,(H,20,22)
• InChIKey: FXWDOSVNMYFANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-ethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(3-cyano-4-ethoxyphenyl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.649775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1585906
• LogD (pH = 7.4): 2.1585903
• Log P: 2.1585906
• 摩尔折射率: 94.3666 cm^3
• 极化性: 35.399574 Å^3
• 极化表面积: 74.59 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: 1
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 6