1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine

• ChemBase编号: 657897
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CCC(N)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-15(16(19-22-12)13-6-3-2-4-7-13)17(21)20-10-5-8-14(18)9-11-20/h2-4,6-7,14H,5,8-11,18H2,1H3
• InChIKey: YLGADNJSMHPUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)azepan-4-amine
• 别名: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4220886
• LogD (pH = 7.4): -0.8787672
• Log P: 1.5969611
• 摩尔折射率: 86.3121 cm^3
• 极化性: 33.7147 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 0.1
• LOG S: -2.78
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2