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

• ChemBase编号: 858071
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H27N3O4/c1-3-28-20-9-5-4-8-18(20)22-24-19(17(2)30-22)16-25-11-7-12-26(14-13-25)23(27)21-10-6-15-29-21/h4-6,8-10,15H,3,7,11-14,16H2,1-2H3
• InChIKey: MMUFCDGLJXCFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.389148
• LogD (pH = 7.4): 2.3607247
• Log P: 2.409869
• 摩尔折射率: 124.4991 cm^3
• 极化性: 43.86084 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.31
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4