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

• ChemBase编号: 532729
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25-14-17-10-6-5-9-16(17)12-18(25)21(26)22-13-19-23-20(27-24-19)11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,26)
• InChIKey: SAJBPSYIMCCLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.579477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9702252
• LogD (pH = 7.4): 3.0453024
• Log P: 3.110414
• 摩尔折射率: 104.3611 cm^3
• 极化性: 39.431423 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5