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

• ChemBase编号: 737150
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc(c(o1)C)CN1CCCNCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCNCCC1)C)OC
• InChI: InChI=1S/C18H25N3O3/c1-13-16(12-21-9-4-7-19-8-10-21)20-18(24-13)15-11-14(22-2)5-6-17(15)23-3/h5-6,11,19H,4,7-10,12H2,1-3H3
• InChIKey: PAGBLOHYIZTKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.387517
• LogD (pH = 7.4): -1.1591551
• Log P: 1.3710263
• 摩尔折射率: 103.5864 cm^3
• 极化性: 36.75755 Å^3
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.52
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5