6-(benzyloxy)-4-[5-(methoxymethyl)furan-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 342570
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O5/c1-31-18-21-9-10-23(33-21)25(30)28-15-22(32-17-19-6-3-2-4-7-19)14-27(24(29)16-28)13-20-8-5-11-26-12-20/h2-12,22H,13-18H2,1H3
• InChIKey: OMRXAXDPYFNBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.385319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2459238
• LogD (pH = 7.4): 1.3171864
• Log P: 1.3181959
• 摩尔折射率: 122.2785 cm^3
• 极化性: 46.777225 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 2.44
• LOG S: -3.09
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7