1-(5-fluoro-2-methoxyphenyl)-3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 568763
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C1(CC1)(CN1CCOCC1)CNC(=O)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1(CC1)CN1CCOCC1)F
• InChI: InChI=1S/C17H24FN3O3/c1-23-15-3-2-13(18)10-14(15)20-16(22)19-11-17(4-5-17)12-21-6-8-24-9-7-21/h2-3,10H,4-9,11-12H2,1H3,(H2,19,20,22)
• InChIKey: YVBCNMGKQIZTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxyphenyl)-3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(5-fluoro-2-methoxyphenyl)-3-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(5-fluoro-2-methoxyphenyl)-N'-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.694789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.028452791
• LogD (pH = 7.4): 1.3163784
• Log P: 1.4541705
• 摩尔折射率: 90.0901 cm^3
• 极化性: 34.072517 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6