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

• ChemBase编号: 787125
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: n1c(cc(o1)C(C)C)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C17H28N2O3/c1-13(2)16-10-14(18-22-16)12-19(3)15-4-7-21-17(11-15)5-8-20-9-6-17/h10,13,15H,4-9,11-12H2,1-3H3
• InChIKey: DOZIZCNEQAKBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0491503
• LogD (pH = 7.4): 0.69582343
• Log P: 1.2938573
• 摩尔折射率: 86.5064 cm^3
• 极化性: 33.473995 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 1.69
• LOG S: -2.21
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4