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

• ChemBase编号: 366260
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(cc(o1)CN(C1CC2(OCC1)CCOCC2)C)c1cnccc1
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H25N3O3/c1-22(16-4-8-24-19(12-16)5-9-23-10-6-19)14-17-11-18(21-25-17)15-3-2-7-20-13-15/h2-3,7,11,13,16H,4-6,8-10,12,14H2,1H3
• InChIKey: ZHTDHSUBYOUZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3150892
• LogD (pH = 7.4): -0.67171437
• Log P: 0.8607333
• 摩尔折射率: 95.3681 cm^3
• 极化性: 38.07504 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 0.66
• LOG S: -1.72
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4