1-[2-(2,3-dimethylphenoxy)ethyl]-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 533911
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N1CCN(CCC1)CCOc1c(c(ccc1)C)C)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C20H26N2O3/c1-16-6-3-7-18(17(16)2)25-15-13-21-9-5-10-22(12-11-21)20(23)19-8-4-14-24-19/h3-4,6-8,14H,5,9-13,15H2,1-2H3
• InChIKey: YLNRNQWZJOAXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-(2-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0685929
• LogD (pH = 7.4): 2.6355758
• Log P: 2.9094565
• 摩尔折射率: 98.8708 cm^3
• 极化性: 37.522064 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.5
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5