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

• ChemBase编号: 576784
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1nc(oc1CCC(=O)N(CCN1Cc2c(CC1)cccc2)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(CCN1CCc2c(C1)cccc2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-30(19-20-31-18-17-23-12-6-7-13-24(23)21-31)27(32)16-15-26-29-28-25(33-26)14-8-5-11-22-9-3-2-4-10-22/h2-4,6-7,9-10,12-13H,5,8,11,14-21H2,1H3
• InChIKey: NJOUFVSYTRCBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2332807
• LogD (pH = 7.4): 2.9856462
• Log P: 3.6171393
• 摩尔折射率: 132.8401 cm^3
• 极化性: 50.33624 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 11