methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(quinolin-4-ylmethyl)amine

• ChemBase编号: 826743
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1c(cc(o1)CN(Cc1c2c(ncc1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H18N4O/c1-24(13-16-8-11-22-19-5-3-2-4-18(16)19)14-17-12-20(23-25-17)15-6-9-21-10-7-15/h2-12H,13-14H2,1H3
• InChIKey: FBTQLNCENMHKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-(3-pyridin-4-ylisoxazol-5-yl)-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31390426
• LogD (pH = 7.4): 2.0928473
• Log P: 2.8967202
• 摩尔折射率: 97.0614 cm^3
• 极化性: 39.70931 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.64
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5