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

• ChemBase编号: 351079
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-20-24(19-29-14-6-15-30(17-16-29)27(31)25-9-5-18-32-25)28-26(33-20)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-5,7-13,18H,6,14-17,19H2,1H3
• InChIKey: VNHJCMYQQBFGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-{[2-(4-biphenylyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7845974
• LogD (pH = 7.4): 3.8022227
• Log P: 3.8579576
• 摩尔折射率: 138.4235 cm^3
• 极化性: 50.453907 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.95
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5