3-(2,4-difluorophenyl)-1-[1-(pyridin-2-ylmethyl)azepan-3-yl]urea

• ChemBase编号: 656395
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)NC1CN(Cc2ncccc2)CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)NC1CCCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22F2N4O/c20-14-7-8-18(17(21)11-14)24-19(26)23-16-6-2-4-10-25(13-16)12-15-5-1-3-9-22-15/h1,3,5,7-9,11,16H,2,4,6,10,12-13H2,(H2,23,24,26)
• InChIKey: ZMOLEYPZUCJONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[1-(pyridin-2-ylmethyl)azepan-3-yl]urea
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[1-(pyridin-2-ylmethyl)azepan-3-yl]urea
• 别名: N-(2,4-difluorophenyl)-N'-[1-(pyridin-2-ylmethyl)azepan-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.618121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2338442
• LogD (pH = 7.4): 2.7035093
• Log P: 2.9035408
• 摩尔折射率: 96.692 cm^3
• 极化性: 36.24177 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.74
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4