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

• ChemBase编号: 392037
• 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)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H23N3O3/c1-23(13-16-7-8-20(25-16)19-6-2-3-10-24-19)14-17-11-18(22-26-17)15-5-4-9-21-12-15/h4-5,7-9,11-12,19H,2-3,6,10,13-14H2,1H3
• InChIKey: ZKBNDUPEXZYIMK-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-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-pyridinyl)-5-isoxazolyl]-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): 0.75618833
• LogD (pH = 7.4): 2.2797334
• Log P: 2.5052233
• 摩尔折射率: 98.7878 cm^3
• 极化性: 39.03716 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: 1.71
• LOG S: -2.23
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6