N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 666971
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(cc(no1)CNC1CC2(OCC1)CCOCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H26N2O4/c1-23-18-4-2-15(3-5-18)19-12-17(22-26-19)14-21-16-6-9-25-20(13-16)7-10-24-11-8-20/h2-5,12,16,21H,6-11,13-14H2,1H3
• InChIKey: KBSCBDYPJAVYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}amine

理论计算性质

JChem

• 极化性: 39.64495 Å^3
• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5418626
• LogD (pH = 7.4): 0.1437577
• Log P: 1.2333081
• 摩尔折射率: 98.5433 cm^3

Provided by Chembridge

• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.73