3-[3-(azepane-1-carbonyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea

• ChemBase编号: 646792
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N(C1CCOCC1)CC)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1)C1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-24(19-10-14-27-15-11-19)21(26)22-18-9-7-8-17(16-18)20(25)23-12-5-3-4-6-13-23/h7-9,16,19H,2-6,10-15H2,1H3,(H,22,26)
• InChIKey: MUDLSKKSBDGTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(azepane-1-carbonyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[3-(azepane-1-carbonyl)phenyl]-1-ethyl-1-(oxan-4-yl)urea
• 别名: N'-[3-(azepan-1-ylcarbonyl)phenyl]-N-ethyl-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• 极化性: 40.51497 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.043674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.235684
• LogD (pH = 7.4): 2.2356832
• Log P: 2.2356842
• 摩尔折射率: 108.23 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.47