1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 584841
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1oc(cc1C)CCN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)CCc1onc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-14-12-16(4-6-18-14)21-8-3-7-20(10-11-21)9-5-17-13-15(2)19-22-17/h4,6,12-13H,3,5,7-11H2,1-2H3
• InChIKey: AZUUYXMFLZDCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[2-(3-methyl-5-isoxazolyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2733724
• LogD (pH = 7.4): -1.3402499
• Log P: 1.1024163
• 摩尔折射率: 89.2257 cm^3
• 极化性: 33.2774 Å^3
• 极化表面积: 45.4 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: 1.58
• LOG S: -3.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4