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

• ChemBase编号: 659826
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccccc2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCN(CC1)c1ccccc1)c1ccsc1
• InChI: InChI=1S/C20H23N3OS/c1-16-19(21-20(24-16)17-8-13-25-15-17)14-22-9-5-10-23(12-11-22)18-6-3-2-4-7-18/h2-4,6-8,13,15H,5,9-12,14H2,1H3
• InChIKey: YFPLQTIYPZQOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3299769
• LogD (pH = 7.4): 3.0867832
• Log P: 3.740979
• 摩尔折射率: 113.559 cm^3
• 极化性: 39.59675 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.24
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4