3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]propanamide

• ChemBase编号: 535014
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(CC1)Cc1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-19(16(2)26-23-15)7-8-20(25)22-18-6-4-11-24(12-9-18)14-17-5-3-10-21-13-17/h3,5,10,13,18H,4,6-9,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: RJZJSFVPPJZXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-[1-(3-pyridinylmethyl)-4-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.163205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6554655
• LogD (pH = 7.4): 0.09641453
• Log P: 1.2187426
• 摩尔折射率: 102.4201 cm^3
• 极化性: 38.950596 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.82
• LOG S: -1.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6