N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 605889
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N3O4/c27-23(19-14-21(30-25-19)16-5-2-1-3-6-16)26-10-4-7-18(15-26)24-17-8-9-20-22(13-17)29-12-11-28-20/h1-3,5-6,8-9,13-14,18,24H,4,7,10-12,15H2
• InChIKey: HAJPAAHVERGFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6688416
• LogD (pH = 7.4): 2.8393815
• Log P: 2.8420565
• 摩尔折射率: 113.4649 cm^3
• 极化性: 43.630283 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.87
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4