4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 615771
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H29N3O6/c1-32-18-22-9-10-24(35-22)26(31)29-15-23(34-17-20-4-3-11-27-12-20)14-28(25(30)16-29)13-19-5-7-21(33-2)8-6-19/h3-12,23H,13-18H2,1-2H3
• InChIKey: MWLWYQZLWWIRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[5-(methoxymethyl)-2-furoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385878
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1003772
• LogD (pH = 7.4): 1.1596994
• Log P: 1.1605247
• 摩尔折射率: 128.7417 cm^3
• 极化性: 49.313812 Å^3
• 极化表面积: 94.34 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.9
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 7