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

• ChemBase编号: 615789
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-25-13-16-6-3-2-5-14(16)11-17(25)20(26)22-10-8-18-23-19(24-27-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,26)
• InChIKey: UFWVIIXHPDIFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70007366
• LogD (pH = 7.4): 1.9891573
• Log P: 2.1046495
• 摩尔折射率: 112.9684 cm^3
• 极化性: 39.30739 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.48
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5