1-[(4,5-dimethylfuran-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 405093
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(oc(c(c1)C)C)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H24N2OS/c1-14-11-16(20-15(14)2)12-18-6-4-7-19(9-8-18)13-17-5-3-10-21-17/h3,5,10-11H,4,6-9,12-13H2,1-2H3
• InChIKey: ZUKUYVMNRIXQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06342053
• LogD (pH = 7.4): 1.7854916
• Log P: 3.2323058
• 摩尔折射率: 89.6005 cm^3
• 极化性: 34.17512 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.9
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4