[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 567897
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1=C(CC(O1)CNCc1c(OCC(=C)C)c(OC)ccc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNCc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-5-15-9-16(23-20-15)11-19-10-14-7-6-8-17(21-4)18(14)22-12-13(2)3/h6-8,16,19H,2,5,9-12H2,1,3-4H3
• InChIKey: PVUXLGHAZKEKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(3-ethyl-4,5-dihydroisoxazol-5-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7355128
• LogD (pH = 7.4): 2.470327
• Log P: 3.2117033
• 摩尔折射率: 90.6443 cm^3
• 极化性: 35.751442 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.18
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 9