N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 762988
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1c(occ1CNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-2-4-15(5-3-1)18-21-17(14-23-18)13-20-16-6-9-24-19(12-16)7-10-22-11-8-19/h1-5,14,16,20H,6-13H2
• InChIKey: FEJWTBWMEAJYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(2-phenyl-1,3-oxazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3532237
• LogD (pH = 7.4): 0.33086264
• Log P: 1.4258691
• 摩尔折射率: 101.4354 cm^3
• 极化性: 36.448875 Å^3
• 极化表面积: 56.52 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: 2.17
• LOG S: -2.44
• 极化表面积: 56.52 Å^2
• 可自由旋转的化学键: 4