2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 753381
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C2N(Cc3c(C2)cccc3)C)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C21H22N4O2/c1-14-23-20(24-27-14)16-9-7-15(8-10-16)12-22-21(26)19-11-17-5-3-4-6-18(17)13-25(19)2/h3-10,19H,11-13H2,1-2H3,(H,22,26)
• InChIKey: PJOWHASDIRTREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.993335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7026291
• LogD (pH = 7.4): 3.0506477
• Log P: 3.1892536
• 摩尔折射率: 115.5396 cm^3
• 极化性: 40.11636 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4