N-{[7-(cyclohex-3-en-1-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

• ChemBase编号: 609431
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c2c(CN(CC2)CC2CC=CCC2)cnc1C)CNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)CC1CCC=CC1)CCOc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-20-25(17-28-26(30)13-15-31-23-10-6-3-7-11-23)24-12-14-29(19-22(24)16-27-20)18-21-8-4-2-5-9-21/h2-4,6-7,10-11,16,21H,5,8-9,12-15,17-19H2,1H3,(H,28,30)
• InChIKey: IUBSJBQZRIAOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclohex-3-en-1-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• IUPAC传统名: N-{[7-(cyclohex-3-en-1-ylmethyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• 别名: N-{[7-(3-cyclohexen-1-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.376394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4149135
• LogD (pH = 7.4): 2.2276416
• Log P: 3.3191218
• 摩尔折射率: 125.7852 cm^3
• 极化性: 48.208656 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8