1-(2,3-dihydro-1H-inden-2-yl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepane

• ChemBase编号: 593989
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-6-19-15-20(22-26-19)21(25)24-10-5-9-23(11-12-24)18-13-16-7-3-4-8-17(16)14-18/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3
• InChIKey: FJVALLJTTSLGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-propyl-3-isoxazolyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5458251
• LogD (pH = 7.4): 2.319741
• Log P: 3.2081556
• 摩尔折射率: 103.5374 cm^3
• 极化性: 38.839 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4