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

• ChemBase编号: 555710
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-3-19-22-15(2)20(26-19)21(25)24-10-6-9-23(11-12-24)18-13-16-7-4-5-8-17(16)14-18/h4-5,7-8,18H,3,6,9-14H2,1-2H3
• InChIKey: RDCRIZLMSOHDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)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): -0.483519
• LogD (pH = 7.4): 1.2898577
• Log P: 2.1079707
• 摩尔折射率: 102.4387 cm^3
• 极化性: 38.759346 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3