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

• ChemBase编号: 426718
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25N3O4/c1-16-22(23(26-31-16)17-6-3-2-4-7-17)24(28)27-11-5-8-19(15-27)25-18-9-10-20-21(14-18)30-13-12-29-20/h2-4,6-7,9-10,14,19,25H,5,8,11-13,15H2,1H3
• InChIKey: ZPCRETAVTMYQSW-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-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-3-phenyl-4-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): 2.9483898
• LogD (pH = 7.4): 3.1189415
• Log P: 3.1216166
• 摩尔折射率: 118.7371 cm^3
• 极化性: 45.3874 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: 3.92
• LOG S: -5.37
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4