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

• ChemBase编号: 361363
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-20(2)15-9-6-11-21(12-10-15)18(22)17-13-16(19-23-17)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
• InChIKey: QNORFMKNDRWAQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3037419
• LogD (pH = 7.4): -0.23184197
• Log P: 2.1330292
• 摩尔折射率: 91.1092 cm^3
• 极化性: 35.63958 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3