2-methoxy-1-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 335621
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)C)c1cc(CN2CCN(C(=O)COC)CCC2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3/c1-16-7-8-19(25-16)18-6-3-5-17(13-18)14-21-9-4-10-22(12-11-21)20(23)15-24-2/h3,5-8,13H,4,9-12,14-15H2,1-2H3
• InChIKey: UUBYNTDFWGPYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[3-(5-methyl-2-furyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48521718
• LogD (pH = 7.4): 1.2431282
• Log P: 1.781528
• 摩尔折射率: 98.9176 cm^3
• 极化性: 39.181713 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: 2.86
• LOG S: -4.14
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5