{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 391903
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(nocc1)C(N(Cc1cc(CN2CCCC2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-15(18-8-11-24-20-18)21(2)13-16-6-7-19(23-3)17(12-16)14-22-9-4-5-10-22/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3
• InChIKey: NBTNQNGTIDJYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1960251
• LogD (pH = 7.4): 1.5486635
• Log P: 2.8434203
• 摩尔折射率: 97.1739 cm^3
• 极化性: 37.310177 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.25
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7