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

• ChemBase编号: 671318
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-19(21-15(2)25-14)20(24)23-9-5-8-22(10-11-23)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,18H,5,8-13H2,1-2H3
• InChIKey: VQGJRXQIENVUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(dimethyl-1,3-oxazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(dimethyl-1,3-oxazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethyl-1,3-oxazol-4-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): -0.71970874
• LogD (pH = 7.4): 1.0542272
• Log P: 1.9414753
• 摩尔折射率: 98.1205 cm^3
• 极化性: 36.92023 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2