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

• ChemBase编号: 622064
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)CN(Cc2oc(cc2)COC)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COCc1ccc(o1)CN1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C25H29N3O4/c1-30-19-23-10-9-22(32-23)14-27-15-24(31-18-20-6-3-2-4-7-20)16-28(25(29)17-27)13-21-8-5-11-26-12-21/h2-12,24H,13-19H2,1H3
• InChIKey: FJYGDLYEMWSEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0449829
• LogD (pH = 7.4): 1.9289705
• Log P: 1.9616003
• 摩尔折射率: 121.9494 cm^3
• 极化性: 47.275146 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.47
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8