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

• ChemBase编号: 636530
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: c1(oc(c(c1)C)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25FN2O/c1-15-12-19(23-16(15)2)14-22-9-3-8-21(10-11-22)13-17-4-6-18(20)7-5-17/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: CKDPJAQKBNPFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3718177
• LogD (pH = 7.4): 2.105336
• Log P: 3.4621263
• 摩尔折射率: 92.927 cm^3
• 极化性: 35.172443 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: 3.28
• LOG S: -3.3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4