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

• ChemBase编号: 543419
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1CN(C(=O)C1N(Cc2c(C1)cccc2)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2CN1C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-24-12-16-6-4-3-5-15(16)11-17(24)20(26)25(2)13-18-22-19(23-27-18)14-7-9-21-10-8-14/h3-10,17H,11-13H2,1-2H3
• InChIKey: KJQVOJYLADORBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9519943
• LogD (pH = 7.4): 2.0753124
• Log P: 2.149456
• 摩尔折射率: 113.1657 cm^3
• 极化性: 39.305096 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4