1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 484641
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(c3cc(ncc3)C)CCC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOC1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C22H28FN3O/c1-18-14-21(6-8-24-18)26-10-3-9-25(11-12-26)16-22(7-13-27-17-22)19-4-2-5-20(23)15-19/h2,4-6,8,14-15H,3,7,9-13,16-17H2,1H3
• InChIKey: VUZAJPYDOOVIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5939826
• LogD (pH = 7.4): 0.34678063
• Log P: 2.6896992
• 摩尔折射率: 107.0847 cm^3
• 极化性: 40.669415 Å^3
• 极化表面积: 28.6 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: 2.99
• LOG S: -3.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4