4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 369855
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)c(occ1)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H27N3O4/c1-15(2)10-23-11-18(28-14-17-6-4-5-8-22-17)12-24(13-20(23)25)21(26)19-7-9-27-16(19)3/h4-9,15,18H,10-14H2,1-3H3
• InChIKey: RNCWPJRYWAAEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-(2-methyl-3-furoyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3951414
• LogD (pH = 7.4): 1.4031768
• Log P: 1.4032803
• 摩尔折射率: 104.7155 cm^3
• 极化性: 40.10956 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.04
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5