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

• ChemBase编号: 719152
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c1-18-22(26-24(31-18)21-10-4-8-19-7-2-3-9-20(19)21)17-27-12-6-13-28(15-14-27)25(29)23-11-5-16-30-23/h2-5,7-11,16H,6,12-15,17H2,1H3
• InChIKey: QSIAEYOJHXQSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(1-naphthyl)-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): 2.0207264
• LogD (pH = 7.4): 3.128874
• Log P: 3.200209
• 摩尔折射率: 129.7375 cm^3
• 极化性: 47.00781 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.0
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4