1-cyclobutanecarbonyl-4-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,4-diazepane

• ChemBase编号: 829544
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CCN(C(=O)C3CCC3)CCC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H32N4O3/c1-22-10-12-23(13-11-22)16-18-6-7-19(28-18)21(27)25-9-3-8-24(14-15-25)20(26)17-4-2-5-17/h6-7,17H,2-5,8-16H2,1H3
• InChIKey: DULOBTXFRKDGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{5-[(4-methylpiperazin-1-yl)methyl]-2-furoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7956357
• LogD (pH = 7.4): -0.08655536
• Log P: 0.3983409
• 摩尔折射率: 108.9779 cm^3
• 极化性: 41.58762 Å^3
• 极化表面积: 60.24 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.11
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 4