3-(4-cyano-2-ethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 591972
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccc(cc1CC)C#N)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-2-17-11-15(12-20)6-7-18(17)22-19(25)23(9-4-10-24)14-16-5-3-8-21-13-16/h3,5-8,11,13,24H,2,4,9-10,14H2,1H3,(H,22,25)
• InChIKey: NBPHEZACUVOPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9432778
• LogD (pH = 7.4): 2.0144978
• Log P: 2.0155075
• 摩尔折射率: 98.3683 cm^3
• 极化性: 36.615704 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.13
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 7