3-(azocan-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 573290
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc(o1)CN(C(=O)CCN1CCCCCCC1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H28N4O2/c1-23(20(25)9-14-24-12-5-3-2-4-6-13-24)16-18-15-19(22-26-18)17-7-10-21-11-8-17/h7-8,10-11,15H,2-6,9,12-14,16H2,1H3
• InChIKey: APIDMJLZXINFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3526032
• LogD (pH = 7.4): -0.41593805
• Log P: 2.1095014
• 摩尔折射率: 102.2711 cm^3
• 极化性: 40.471294 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6