1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 682487
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-16-12-18(25-21-16)19(24)23-8-4-7-22(9-10-23)17-5-6-20-13-15(17)3/h5-6,12-14H,4,7-11H2,1-3H3
• InChIKey: YAGMMYGZSLIQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2287606
• LogD (pH = 7.4): 1.2889599
• Log P: 2.213227
• 摩尔折射率: 98.9156 cm^3
• 极化性: 36.527447 Å^3
• 极化表面积: 62.47 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: 1.09
• LOG S: -2.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4