({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 759107
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(nocc1)C(N(Cc1c(c(OC)ccc1)OCCN(C)C)C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-14(16-9-11-24-19-16)21(4)13-15-7-6-8-17(22-5)18(15)23-12-10-20(2)3/h6-9,11,14H,10,12-13H2,1-5H3
• InChIKey: QMROOIDTYUYTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4645197
• LogD (pH = 7.4): 1.0169727
• Log P: 2.3571992
• 摩尔折射率: 95.5725 cm^3
• 极化性: 36.878056 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.15
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 9