3-(4-cyano-2-fluorophenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 829067
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H19FN4O2/c20-17-10-14(11-21)6-7-18(17)23-19(25)24(13-16-5-3-9-26-16)12-15-4-1-2-8-22-15/h1-2,4,6-8,10,16H,3,5,9,12-13H2,(H,23,25)
• InChIKey: XADKWRJMNKYYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyano-2-fluorophenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(4-cyano-2-fluorophenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(4-cyano-2-fluorophenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.294087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3127894
• LogD (pH = 7.4): 2.330143
• Log P: 2.3304224
• 摩尔折射率: 95.5173 cm^3
• 极化性: 35.73522 Å^3
• 极化表面积: 78.25 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: 1
• Log P: 0.95
• LOG S: -1.56
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5