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

• ChemBase编号: 314687
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C24H31N3O5/c1-30-17-20-10-11-22(32-20)24(29)26-13-21(31-16-18-7-5-6-12-25-18)14-27(23(28)15-26)19-8-3-2-4-9-19/h5-7,10-12,19,21H,2-4,8-9,13-17H2,1H3
• InChIKey: KWUKLXVDAUYXEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399351
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4663265
• LogD (pH = 7.4): 1.4743618
• Log P: 1.4744653
• 摩尔折射率: 118.1579 cm^3
• 极化性: 45.68589 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: 2.73
• LOG S: -3.32
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6