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

• ChemBase编号: 656557
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nnc(o1)CCC(=O)NCC1N(Cc2c(C1)cccc2)C)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccsc1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H22N4O2S/c1-24-12-15-5-3-2-4-14(15)10-17(24)11-21-18(25)6-7-19-22-23-20(26-19)16-8-9-27-13-16/h2-5,8-9,13,17H,6-7,10-12H2,1H3,(H,21,25)
• InChIKey: CKSJPRYONOCPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.02

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.262683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19731075
• LogD (pH = 7.4): 1.5029773
• Log P: 1.9673319
• 摩尔折射率: 116.8554 cm^3
• 极化性: 40.72008 Å^3
• 极化表面积: 71.26 Å^2