N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 764502
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: C1(=O)NC(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C22H20N4O3/c1-14-8-9-17(13-24-14)29-22-16(6-4-10-23-22)12-25-21(28)19-11-15-5-2-3-7-18(15)20(27)26-19/h2-10,13,19H,11-12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: GKNMCCSCMDOVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.253022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.572382
• LogD (pH = 7.4): 1.7073168
• Log P: 1.7093669
• 摩尔折射率: 107.3361 cm^3
• 极化性: 40.90201 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.6
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5