1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 516351
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-14-5-2-3-6-16(14)21-9-4-10-22(12-11-21)19(23)17-18(15-7-8-15)24-13-20-17/h2-3,5-6,13,15H,4,7-12H2,1H3
• InChIKey: XUUBMGJACULOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4072554
• LogD (pH = 7.4): 2.5320833
• Log P: 2.5339315
• 摩尔折射率: 94.0655 cm^3
• 极化性: 34.8526 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3