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

• ChemBase编号: 708220
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1C)c1ccc(CNC2CC3(OCC2)CCOCC3)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H25N3O3/c1-14-21-18(22-25-14)16-4-2-15(3-5-16)13-20-17-6-9-24-19(12-17)7-10-23-11-8-19/h2-5,17,20H,6-13H2,1H3
• InChIKey: OVDXKNWPAMCFJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7885187
• LogD (pH = 7.4): -0.70967823
• Log P: 1.5146205
• 摩尔折射率: 106.6145 cm^3
• 极化性: 37.34268 Å^3
• 极化表面积: 69.41 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.9
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 4