1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 621528
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)CN1CCN(Cc2ccncc2)CCC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O2/c1-2-15-25-20(4-1)21-6-5-19(26-21)17-24-12-3-11-23(13-14-24)16-18-7-9-22-10-8-18/h5-10,20H,1-4,11-17H2
• InChIKey: RSUIKKWBJGHYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(pyridin-4-ylmethyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79917747
• LogD (pH = 7.4): 0.99451756
• Log P: 2.0946803
• 摩尔折射率: 103.6196 cm^3
• 极化性: 40.263866 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.35
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5