1-[2-(azepan-1-yl)ethyl]-1-methyl-3-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 544077
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)N(CCN1CCCCCC1)C
• Canonical SMILES: O=C(N(CCN1CCCCCC1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24(15-16-25-13-7-2-3-8-14-25)21(26)23-18-11-12-20(22-17-18)27-19-9-5-4-6-10-19/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,23,26)
• InChIKey: NKFCVWNHUUFCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-(6-phenoxypyridin-3-yl)urea
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.358331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3279165
• LogD (pH = 7.4): 1.9334209
• Log P: 3.5154145
• 摩尔折射率: 108.5506 cm^3
• 极化性: 41.30632 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6