N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 716688
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(onc1CCOC)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C(N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(23-10-8-15-6-4-5-7-16(15)12-23)19(24)22(2)13-18-20-17(21-26-18)9-11-25-3/h4-7,14H,8-13H2,1-3H3
• InChIKey: ZZEMKNGWXSRGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3606939
• LogD (pH = 7.4): 1.7112576
• Log P: 1.8508782
• 摩尔折射率: 100.4373 cm^3
• 极化性: 37.84375 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7