methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 685557
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(cc(o1)CN(Cc1oc(cc1)C1OCCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H23N3O3/c1-23(13-15-8-9-20(25-15)19-7-3-5-11-24-19)14-16-12-18(22-26-16)17-6-2-4-10-21-17/h2,4,6,8-10,12,19H,3,5,7,11,13-14H2,1H3
• InChIKey: WIHBGYYMIYCXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-pyridin-2-ylisoxazol-5-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1797175
• LogD (pH = 7.4): 2.674853
• Log P: 2.8910735
• 摩尔折射率: 98.4158 cm^3
• 极化性: 39.04344 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.18
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6