N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide

• ChemBase编号: 465336
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N(C(=O)CCC=C)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)CCC=C)Cc1ccncc1)C
• InChI: InChI=1S/C22H28N2O3/c1-4-5-9-22(25)24(15-19-10-12-23-13-11-19)16-20-7-6-8-21(14-20)27-18(2)17-26-3/h4,6-8,10-14,18H,1,5,9,15-17H2,2-3H3
• InChIKey: OLBYKUNQIHKPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0363507
• LogD (pH = 7.4): 3.1443315
• Log P: 3.145951
• 摩尔折射率: 107.1261 cm^3
• 极化性: 41.61047 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10