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

• ChemBase编号: 541412
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(24-11-10-15-6-3-4-7-17(15)12-24)20(25)23(2)13-18-21-19(26-22-18)16-8-5-9-16/h3-4,6-7,14,16H,5,8-13H2,1-2H3
• InChIKey: ZCKMETHIPSMQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4066565
• LogD (pH = 7.4): 2.844676
• Log P: 3.025104
• 摩尔折射率: 101.2847 cm^3
• 极化性: 38.249687 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5