1-[5-(morpholin-4-yl)pentyl]-3-(3,4,5-trifluorophenyl)urea

• ChemBase编号: 383238
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(c(cc(cc1F)NC(=O)NCCCCCN1CCOCC1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(c(c1)F)F)NCCCCCN1CCOCC1
• InChI: InChI=1S/C16H22F3N3O2/c17-13-10-12(11-14(18)15(13)19)21-16(23)20-4-2-1-3-5-22-6-8-24-9-7-22/h10-11H,1-9H2,(H2,20,21,23)
• InChIKey: WXZJLOQHJJKKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(morpholin-4-yl)pentyl]-3-(3,4,5-trifluorophenyl)urea
• IUPAC传统名: 1-[5-(morpholin-4-yl)pentyl]-3-(3,4,5-trifluorophenyl)urea
• 别名: N-(5-morpholin-4-ylpentyl)-N'-(3,4,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 12.820465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1477081
• LogD (pH = 7.4): 1.8594635
• Log P: 2.3512278
• 摩尔折射率: 86.3482 cm^3
• 极化性: 31.754412 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.19
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7