1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 362330
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: c1(oc(cc1)CN1CCCNCC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)c1ccc(o1)CN1CCNCCC1
• InChI: InChI=1S/C17H21ClN2O/c1-13-3-4-14(11-16(13)18)17-6-5-15(21-17)12-20-9-2-7-19-8-10-20/h3-6,11,19H,2,7-10,12H2,1H3
• InChIKey: MZECGJBKWKZLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-1,4-diazepane
• 别名: 1-{[5-(3-chloro-4-methylphenyl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.427293
• LogD (pH = 7.4): 0.5056324
• Log P: 3.183613
• 摩尔折射率: 87.4721 cm^3
• 极化性: 35.158516 Å^3
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.65
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 3