1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 747503
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2occc2)CCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O4/c1-14-6-7-17(26-14)19-21-16(15(2)27-19)13-22-8-4-9-23(11-10-22)20(24)18-5-3-12-25-18/h3,5-7,12H,4,8-11,13H2,1-2H3
• InChIKey: WDNGQGGDDVRNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5708389
• LogD (pH = 7.4): 1.4340985
• Log P: 1.4705402
• 摩尔折射率: 110.8279 cm^3
• 极化性: 38.168835 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.76
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4