6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 760403
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)CN(Cc2oc(cc2)CO)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C24H27N3O4/c28-17-22-9-8-21(31-22)13-26-14-23(30-18-19-5-2-1-3-6-19)15-27(24(29)16-26)12-20-7-4-10-25-11-20/h1-11,23,28H,12-18H2
• InChIKey: DJFGKAAAUIXDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.726004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40155017
• LogD (pH = 7.4): 1.2858186
• Log P: 1.3184738
• 摩尔折射率: 117.1982 cm^3
• 极化性: 45.363113 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.08
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8