4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 329993
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)Cc2ncccc2)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C26H29N3O5/c1-18-11-24(19(2)34-18)26(31)29-15-23(33-17-20-7-6-9-22(12-20)32-3)14-28(25(30)16-29)13-21-8-4-5-10-27-21/h4-12,23H,13-17H2,1-3H3
• InChIKey: UBRPEFSERQFBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2,5-dimethyl-3-furoyl)-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.372734
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9076564
• LogD (pH = 7.4): 1.9251127
• Log P: 1.9253403
• 摩尔折射率: 127.1968 cm^3
• 极化性: 48.451088 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.67
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6