N-[(2-phenoxypyridin-3-yl)methyl]isoquinoline-5-carboxamide

• ChemBase编号: 473146
• 分子式: C22H17N3O2
• 平均质量: 355.38928
• 单一同位素质量: 355.1320768
• SMILES: c1(c(CNC(=O)c2c3c(cncc3)ccc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H17N3O2/c26-21(20-10-4-6-16-14-23-13-11-19(16)20)25-15-17-7-5-12-24-22(17)27-18-8-2-1-3-9-18/h1-14H,15H2,(H,25,26)
• InChIKey: OGNVXGOWLYIXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]isoquinoline-5-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]isoquinoline-5-carboxamide
• 别名: N-[(2-phenoxypyridin-3-yl)methyl]isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.197244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.405485
• LogD (pH = 7.4): 3.4207134
• Log P: 3.420912
• 摩尔折射率: 103.3364 cm^3
• 极化性: 40.665325 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5